(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C22H34O3 — CID 118442636

IUPAC(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(12-23)18-4-5-19-16-10-20(24)17-11-21(2,25)8-6-15(17)14(16)7-9-22(18,19)3/h14-19,23,25H,1,4-12H2,2-3H3/t14-,15-,16-,17-,18-,19+,21+,22-/m1/s1
InChIKeyPVQWUHJZPDVZFC-YEHWKBADSA-N
MW346.51 g/mol
LogP3.73
Rot. Bonds2

About (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 118442636) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID118442636
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC=C(CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(12-23)18-4-5-19-16-10-20(24)17-11-21(2,25)8-6-15(17)14(16)7-9-22(18,19)3/h14-19,23,25H,1,4-12H2,2-3H3/t14-,15-,16-,17-,18-,19+,21+,22-/m1/s1
InChIKeyPVQWUHJZPDVZFC-YEHWKBADSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 71554027
3-hydroxy-17-(1-hydroxybut-2-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 123935495
(3R,5S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-6,6-difluoro-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17R)-6,6-difluoro-3,13-dimethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17R)-3-hydroxy-3,13-dimethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 160549978
(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159770430
(3S,5R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442709
(3S,5R,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-6,6-difluoro-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,6R,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-6-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10R,13S,14S,17R)-6,6-difluoro-3,13-dimethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,6R,8R,9S,10R,13S,14S,17R)-6-fluoro-3,13-dimethyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158076977
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-hydroxyprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442574
(3R,5R,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,6R,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,6R,8R,9R,10S,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,6R,8R,9R,10S,13S,14S,17R)-3,6,13-trimethyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158555454
(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442750
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(5-methyltetrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135165238
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 118442636) is (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is PVQWUHJZPDVZFC-YEHWKBADSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(12-23)18-4-5-19-16-10-20(24)17-11-21(2,25)8-6-15(17)14(16)7-9-22(18,19)3/h14-19,23,25H,1,4-12H2,2-3H3/t14-,15-,16-,17-,18-,19+,21+,22-/m1/s1.
What are the key properties of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 346.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).