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Steroids and sterols

Orb3179147

CAS 171422-81-4Formula C42H66O13Molar mass 778.98 g/mol
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Orb3179147 chemical structure, C42H66O13, CAS 171422-81-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
171422-81-4
Formula
C42H66O13
Molar mass
778.98 g/mol
HS code
293299
Category
Steroids and sterols

What is Orb3179147?

Plain description, key identifiers and synonyms

(17S)-3beta-[[3-O-Methyl-4-O-(3-O-methyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy]-8,14beta,17-trihydroxy-12beta-[(3,4-dimethyl-2-pentenoyl)oxy]pregn-5-en-20-one has been reported in Cynanchum boudieri.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CAS number
171422-81-4
Molecular formula
C42H66O13
InChIKey
YAZIZBXVEIURLI-NIQIMATOSA-N
InChI
InChI=1S/C42H66O13/c1-22(2)23(3)17-33(44)54-32-21-31-38(7)13-12-28(18-27(38)11-14-41(31,47)42(48)16-15-40(46,26(6)43)39(32,42)8)53-34-20-30(50-10)37(25(5)52-34)55-35-19-29(49-9)36(45)24(4)51-35/h11,17,22,24-25,28-32,34-37,45-48H,12-16,18-21H2,1-10H3/b23-17+/t24-,25-,28+,29+,30+,31-,32-,34+,35+,36-,37-,38+,39-,40-,41+,42-/m1/s1
Canonical SMILES
COC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5(O)C4CC(OC(=O)C=C(C)C(C)C)C4(C)C(O)(C(C)=O)CCC54O)C3)CC2OC)OC(C)C1O
Isomeric SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)OC)O

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
778.98 g/molcalc.
Exact mass
778.4503 Dacalc.
LogP (octanol/water)
4.05calc.
Topological polar surface area
179.7 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
10calc.
Heavy atoms
55calc.
Rings
6calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.86calc.
Formal charge
0calc.
Stereocentres
16calc.
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

Murcko scaffold of this chemical, C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1

C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1

6 rings, 31 atoms.

3 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.

Orb3179147 suppliers

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Orb3179147 price

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Uses and applications

What the substance is used for, by industry and function

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 Orb3179147 is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3179147 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3179147, based on the data on this page

What is Orb3179147?

(17S)-3beta-[[3-O-Methyl-4-O-(3-O-methyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy]-8,14beta,17-trihydroxy-12beta-[(3,4-dimethyl-2-pentenoyl)oxy]pregn-5-en-20-one has been reported in Cynanchum boudieri.

What is the CAS number of Orb3179147?

The CAS registry number of Orb3179147 is 171422-81-4.

What is the molecular formula and weight of Orb3179147?

The molecular formula of Orb3179147 is C42H66O13 and its molar mass is 778.98 g/mol.

What is Orb3179147 used for?

Known uses and roles of Orb3179147 include cooling agents in flavors and fragrances.

Is Orb3179147 hazardous?

No GHS hazard classification for Orb3179147 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 Orb3179147?

Orb3179147 is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3179147?

Post a free request on CompoundList and suppliers of Orb3179147 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3179147?

Suppliers quote Orb3179147 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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