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

C23H36O3 — CID 123935495

IUPAC3-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
SMILESCC=C(CO)C1CCC2C3CC(=O)C4CC(C)(O)CCC4C3CCC12C
InChIInChI=1S/C23H36O3/c1-4-14(13-24)19-5-6-20-17-11-21(25)18-12-22(2,26)9-7-16(18)15(17)8-10-23(19,20)3/h4,15-20,24,26H,5-13H2,1-3H3
InChIKeyZVCGJWXMFUIDCL-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.12
Rot. Bonds2

About 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

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 (PubChem CID 123935495) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123935495
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name3-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
SMILESCC=C(CO)C1CCC2C3CC(=O)C4CC(C)(O)CCC4C3CCC12C
InChIInChI=1S/C23H36O3/c1-4-14(13-24)19-5-6-20-17-11-21(25)18-12-22(2,26)9-7-16(18)15(17)8-10-23(19,20)3/h4,15-20,24,26H,5-13H2,1-3H3
InChIKeyZVCGJWXMFUIDCL-UHFFFAOYSA-N
XLogP4.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
(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
(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
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
(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 167586188
2-bromo-1-[(3R,8R,9R,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 147631319
2-bromo-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 158242975
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-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 163555255
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-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 146297452
(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S)-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]methanone
CID 145087729
(4-chlorophenyl)-[(3R,5R,8R,9R,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]methanone
CID 121370965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C(CO)C1CCC2C3CC(=O)C4CC(C)(O)CCC4C3CCC12C.
What is the InChIKey of 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?
The InChIKey is ZVCGJWXMFUIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-4-14(13-24)19-5-6-20-17-11-21(25)18-12-22(2,26)9-7-16(18)15(17)8-10-23(19,20)3/h4,15-20,24,26H,5-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 360.54 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123935495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).