(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C22H28O2 — CID 68598342

IUPAC(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C22H28O2/c1-13(2)17-7-8-18-16-6-5-14-11-15(23)9-10-21(14,3)20(16)19(24)12-22(17,18)4/h5-6,9-11,16-20,24H,1,7-8,12H2,2-4H3/t16-,17+,18-,19?,20+,21-,22+/m0/s1
InChIKeyDUKCWQWWAUCRFS-WTIXHABMSA-N
MW324.46 g/mol
LogP4.23
Rot. Bonds1

About (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 68598342) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID68598342
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C22H28O2/c1-13(2)17-7-8-18-16-6-5-14-11-15(23)9-10-21(14,3)20(16)19(24)12-22(17,18)4/h5-6,9-11,16-20,24H,1,7-8,12H2,2-4H3/t16-,17+,18-,19?,20+,21-,22+/m0/s1
InChIKeyDUKCWQWWAUCRFS-WTIXHABMSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.23
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,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-acetyl-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805945
disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 169437288
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(6R,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68596962
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805951
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805955
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 68598342) is (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C=C(C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DUKCWQWWAUCRFS-WTIXHABMSA-N. The full InChI is InChI=1S/C22H28O2/c1-13(2)17-7-8-18-16-6-5-14-11-15(23)9-10-21(14,3)20(16)19(24)12-22(17,18)4/h5-6,9-11,16-20,24H,1,7-8,12H2,2-4H3/t16-,17+,18-,19?,20+,21-,22+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 324.46 g/mol, XLogP of 4.23, 1 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,17R)-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 68598342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).