Dalbin (CAS 68401-03-6): properties, price, suppliers and safety

What is Dalbin?

Plain description, key identifiers and synonyms

(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one has been reported in Dalbergia nitidula and Dalbergia monetaria.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CAS number: 68401-03-6
Molecular formula: C₂₉H₃₂O₁₃
InChIKey: MLGRWAZPBZFAGL-ZHVRRYISSA-N
InChI: InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3/t17-,21-,22-,23-,24+,25-,28-,29-/m1/s1
Canonical SMILES: C=C(COC1OC(CO)C(O)C(O)C1O)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1
Isomeric SMILES: COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	588.56 g/molcalc.
Exact mass	588.1843 Dacalc.
LogP (octanol/water)	-0.4calc.
Topological polar surface area	182.8 Å²calc.
Hydrogen bond donors	5calc.
Hydrogen bond acceptors	13calc.
Rotatable bonds	7calc.
Heavy atoms	42calc.
Rings	6calc.
Aromatic rings	2calc.
Fraction sp3 carbons	0.48calc.
Formal charge	0calc.
Stereocentres	8calc.
Lipinski rule of five	Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

C=C(COC1CCCCO1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1

6 rings, 32 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Dalbin suppliers

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Dalbin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Dalbin is traded under.

HS 2938.90Indicative HS code

Natural or reproduced by synthesis, other than rutoside (rutin) and its derivatives

World exports in 2024

$1.4B

−8.3% vs 2023, imports $1.35B

2019 to 2024

Top exporters

China49.2%
France * partner reported8.9%
Malaysia6.1%

Top importers

United States22.3%
India * partner reported7.8%
Brazil5.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Dalbin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

Dabinol chemical structure, C23H22O8, CAS 41993-79-7

73% similar

Dabinol41993-79-7C₂₃H₂₂O₈

Amorphigenin O-glucoside chemical structure, C29H32O12, CAS 23708-98-7

12A-Hydroxyrotenone chemical structure, C23H22O7, CAS 509-96-6

Rotenolone II chemical structure, C23H22O7, CAS 545-76-6

67% similar

Rotenolone II545-76-6C₂₃H₂₂O₇

(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,12aalpha))- chemical structure, C23H22O7, CAS 110508-97-9

(1R,6S,13R)-13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one chemical structure, C23H22O7, CAS 110508-98-0

13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one chemical structure, C23H22O7

Same formula isomers

Different compounds that share this molecular formula

All isomers

Etoposide chemical structure, C29H32O13, CAS 33419-42-0

Etoposide33419-42-0C₂₉H₃₂O₁₃110 suppliers

RefChem:607824 chemical structure, C29H32O13, CAS 260046-85-3

RefChem:607824260046-85-3C₂₉H₃₂O₁₃17 suppliers

Steffimycin B chemical structure, C29H32O13, CAS 54526-94-2

Steffimycin B54526-94-2C₂₉H₃₂O₁₃

1,6,11(2H)-Naphthacenetrione, 4-((6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl- chemical structure, C29H32O13

1,6,11(2H)-Naphthacenetrione, 4-((6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-C₂₉H₃₂O₁₃1 supplier

RefChem:404426 chemical structure, C29H32O13, CAS 100007-56-5

RefChem:404426100007-56-5C₂₉H₃₂O₁₃

2,5,7-Trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione chemical structure, C29H32O13

2,5,7-Trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trioneC₂₉H₃₂O₁₃

alpha-Etoposide chemical structure, C29H32O13, CAS 100007-53-2

alpha-Etoposide100007-53-2C₂₉H₃₂O₁₃

(9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1S)-ethylidene]-beta-D-allopyranoside chemical structure, C29H32O13, CAS 132880-83-2

(9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1S)-ethylidene]-beta-D-allopyranoside132880-83-2C₂₉H₃₂O₁₃

Frequently asked questions

Quick answers about Dalbin, based on the data on this page

What is Dalbin?

(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one has been reported in Dalbergia nitidula and Dalbergia monetaria.

What is the CAS number of Dalbin?

The CAS registry number of Dalbin is 68401-03-6.

What is the molecular formula and weight of Dalbin?

The molecular formula of Dalbin is C29H32O13 and its molar mass is 588.56 g/mol.

Is Dalbin hazardous?

No GHS hazard classification for Dalbin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Dalbin?

Dalbin is usually classified under HS code 293890 (Glycosides, natural or reproduced by synthesis, and their salts, ethers, esters and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Dalbin?

Post a free request on CompoundList and suppliers of Dalbin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Dalbin?

Suppliers quote Dalbin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Dalbin

Dalbin

Key facts

What is Dalbin?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Dalbin suppliers

Dalbin price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Dalbin?

What is the CAS number of Dalbin?

What is the molecular formula and weight of Dalbin?

Is Dalbin hazardous?

What is the HS code of Dalbin?

Where can I buy Dalbin?

What is the price of Dalbin?

Guides for buyers

Get quotes for Dalbin

Key facts

What is Dalbin?

Identifiers

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Dalbin suppliers

Dalbin price

Uses and applications

Regulatory status

HS code and trade data

Global trade

Related chemicals

Similar structures

Same formula isomers

Frequently asked questions

What is Dalbin?

What is the CAS number of Dalbin?

What is the molecular formula and weight of Dalbin?

Is Dalbin hazardous?

What is the HS code of Dalbin?

Where can I buy Dalbin?

What is the price of Dalbin?

Guides for buyers

Get quotes for Dalbin