(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C19H26O2 — CID 91288179

IUPAC(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-9-3-4-13(18)12-5-6-15-17(21)16(20)8-11-19(15,2)14(12)7-10-18/h5-6,8,11-15,17,21H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15?,17?,18-,19+/m0/s1
InChIKeyFDSIKDRMGDPDGJ-SAHUHGIGSA-N
MW286.41 g/mol
LogP3.51
Rot. Bonds

About (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91288179) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID91288179
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-9-3-4-13(18)12-5-6-15-17(21)16(20)8-11-19(15,2)14(12)7-10-18/h5-6,8,11-15,17,21H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15?,17?,18-,19+/m0/s1
InChIKeyFDSIKDRMGDPDGJ-SAHUHGIGSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 91288179) is (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FDSIKDRMGDPDGJ-SAHUHGIGSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-9-3-4-13(18)12-5-6-15-17(21)16(20)8-11-19(15,2)14(12)7-10-18/h5-6,8,11-15,17,21H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15?,17?,18-,19+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 286.41 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91288179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).