3-O-Rhamnosylchlormadinol acetate

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Basic information

CAS: 98753-25-4
Standard SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: IUZNXPZMINDWNG-AAUVTORYSA-N
Molecular formula: C29H41ClO8
Average molar mass: 553.1 g/mol
Monoisotopic mass: 552.248996

Overview

RN refers to (3beta)-isomer; structure given in first source

Names & identifiers

Preferred name: 3-O-Rhamnosylchlormadinol acetate
IUPAC: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
English name: 3-O-rhamnosylchlormadinol acetate
Molecular formula: C29H41ClO8
Molecular weight: 553.09

Names & synonyms

3-O-Rhamnosylchlormadinol acetate3-Rcma98753-25-4RefChem:95178[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetateDTXSID409131006-Chloro-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-20-oxopregna-4,6-dien-17-yl acetate6-Chloro-3-[(6-deoxyhexopyranosyl)oxy]-20-oxopregna-4,6-dien-17-yl acetatePregna-4,6-dien-20-one, 17-(acetyloxy)-6-chloro-3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-, (3beta)-Pregna-4,6-dien-20-one, 17-(acetyloxy)-6-chloro-3-[(6-deoxy-α-L-mannopyranosyl)oxy]-, (3β)- (9CI)

Database identifiers

CAS: 98753-25-4
PubChem CID: 127147
DTXSID: DTXSID40913100

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 123 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 38
Formal charge: 0
Complexity: 1,060

Physicochemical properties

Boiling point: 672.3 · 672.3±55.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
pka: 13 · 13.00±0.70(Predicted)

Related reactions

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Compound notes

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