(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

HCID 178961820

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Basic information

Standard SMILES: CC(C)=CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: AVSXSVCZWQODGV-HWUODZQRSA-N
Molecular formula: C27H44O
Average molar mass: 384.6 g/mol
Monoisotopic mass: 384.33921603

Overview

(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has been reported in Palmaria palmata with data available.

Names & identifiers

Preferred name: (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC: (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Properties

Computed structural properties

XLogP: 8.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 28
Formal charge: 0
Complexity: 641

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Compound notes

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