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(1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol

HCID 178971908
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Basic information

Standard SMILES
CC(C)[C@@H]1C[C@H](O)C=C2[C@@H]3[C@](C)(O)[C@@H](O)C[C@H](Br)[C@@]3(C)CC[C@@]21CBr
InChIKey
GYAWJQDSSUBDTF-OQXMJJEBSA-N
Molecular formula
C20H32Br2O3
Average molar mass
480.3 g/mol
Monoisotopic mass
478.07181908

Overview

(1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol has been reported in Sphaerococcus coronopifolius with data available.

Names & identifiers

Preferred name
(1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol
IUPAC
(1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
60.7 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
25
Formal charge
0
Complexity
565

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Compound notes

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