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Glycosides and other natural products

Orb1991383

Also known as ACon1_000060

CAS 202585-62-4Formula C54H86O24Molar mass 1,119.26 g/mol
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Orb1991383 chemical structure, C54H86O24, CAS 202585-62-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
202585-62-4
Formula
C54H86O24
Molar mass
1,119.26 g/mol
HS code
293890
Category
Glycosides and other natural products

What is Orb1991383?

Plain description, key identifiers and synonyms

Orb1991383 is a chemical substance with the molecular formula C54H86O24 and a molar mass of 1,119.26 g/mol. Its CAS registry number is 202585-62-4. The IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CAS number
202585-62-4
Molecular formula
C54H86O24
InChIKey
LEEYYHJQGXOXHR-MYZNJVEUSA-N
InChI
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-41(76-45-37(65)34(62)31(59)25(20-56)72-45)39(67)40(42(77-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23?,24-,25-,26-,27?,28?,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,44+,45+,46+,47-,51+,52-,53-,54+/m1/s1
Canonical SMILES
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
Isomeric SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

Synonyms

  • ACon1_000060

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
1,119.26 g/molcalc.
Exact mass
1,118.5509 Dacalc.
LogP (octanol/water)
-1.94calc.
Topological polar surface area
391.2 Ųcalc.
Hydrogen bond donors
14calc.
Hydrogen bond acceptors
23calc.
Rotatable bonds
12calc.
Heavy atoms
78calc.
Rings
9calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.93calc.
Formal charge
0calc.
Stereocentres
28calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2

O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2

9 rings, 52 atoms.

5 other chemicals 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.

Orb1991383 suppliers

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Orb1991383 price

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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 Orb1991383 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
  1. China49.2%
  2. France * partner reported8.9%
  3. Malaysia6.1%
Top importers
  1. United States22.3%
  2. India * partner reported7.8%
  3. Brazil5.5%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb1991383 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1991383, based on the data on this page

What is Orb1991383?

Orb1991383 is a chemical substance with the molecular formula C54H86O24 and a molar mass of 1,119.26 g/mol. Its CAS registry number is 202585-62-4.

What is the CAS number of Orb1991383?

The CAS registry number of Orb1991383 is 202585-62-4.

What is the molecular formula and weight of Orb1991383?

The molecular formula of Orb1991383 is C54H86O24 and its molar mass is 1,119.26 g/mol.

Is Orb1991383 hazardous?

No GHS hazard classification for Orb1991383 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 Orb1991383?

Orb1991383 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 Orb1991383?

Post a free request on CompoundList and suppliers of Orb1991383 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1991383?

Suppliers quote Orb1991383 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 Orb1991383

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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