(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C23H34O2 — CID 70215900

IUPAC(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O2/c1-4-5-21(25)19-8-9-20-22-14(2)12-15-13-16(24)6-7-17(15)18(22)10-11-23(19,20)3/h4,13-14,17-22,25H,1,5-12H2,2-3H3/t14?,17-,18+,19+,20-,21+,22+,23+/m0/s1
InChIKeyJRRGRUZUINKCKZ-IQHSKMHVSA-N
MW342.52 g/mol
LogP4.93
Rot. Bonds3

About (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70215900) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70215900
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O2/c1-4-5-21(25)19-8-9-20-22-14(2)12-15-13-16(24)6-7-17(15)18(22)10-11-23(19,20)3/h4,13-14,17-22,25H,1,5-12H2,2-3H3/t14?,17-,18+,19+,20-,21+,22+,23+/m0/s1
InChIKeyJRRGRUZUINKCKZ-IQHSKMHVSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168939
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(8R,9S,10R,13S,14S,17S)-17-(1-chloroethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20759260
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11682052

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70215900) is (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=CC[C@@H](O)[C@H]1CC[C@H]2[C@@H]3C(C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JRRGRUZUINKCKZ-IQHSKMHVSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-5-21(25)19-8-9-20-22-14(2)12-15-13-16(24)6-7-17(15)18(22)10-11-23(19,20)3/h4,13-14,17-22,25H,1,5-12H2,2-3H3/t14?,17-,18+,19+,20-,21+,22+,23+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 342.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70215900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).