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(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol

HCID 178585652
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Basic information

CAS
78342-39-9
Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
InChIKey
ROVBLBTUXSRVKA-JZDCBCHLSA-N
Molecular formula
C27H42O3
Average molar mass
414.6 g/mol
Monoisotopic mass
414.3133952

Overview

5alpha,8alpha-Epidioxy-5alpha-cholesta-6,9(11)-dien-3beta-ol has been reported in Aplysia dactylomela, Aplysia juliana, and Metridium senile with data available.

Names & identifiers

Preferred name
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
IUPAC
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
English name
5α,8α-Epidioxy-5α-cholesta-6,9(11)-dien-3β-ol
Molecular formula
C27H42O3
Molecular weight
414.62058

Names & synonyms

5α,8α-Epidioxy-5α-cholesta-6,9(11)-dien-3β-ol

Database identifiers

CAS
78342-39-9
PubChem CID
14077847
Nikkaji
J86.420J

Properties

Computed structural propertiesFilling in

XLogP
6.7
Topological polar surface area
38.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
30
Formal charge
0
Complexity
755

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