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[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octadecanoate

HCID 225477
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Basic information

CAS
81047-65-6
Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey
ZNXLGTDYZRMREH-CLIMURTFSA-N
Molecular formula
C39H64O6
Average molar mass
628.9 g/mol
Monoisotopic mass
628.47028976

Names & identifiers

Preferred name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octadecanoate
IUPAC
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octadecanoate

Names & synonyms

81047-65-6NSC14933SCHEMBL7137200DTXSID201001732NSC-1493311,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl octadecanoate11beta,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl octadecanoate

Database identifiers

CAS
81047-65-6
PubChem CID
225477
DTXSID
DTXSID201001732
Nikkaji
J2.781.482D

Properties

Computed structural properties

XLogP
10.7
Topological polar surface area
101 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
20
Heavy atoms
45
Formal charge
0
Complexity
1,030

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