2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C24H36O3 — CID 155196092

IUPAC2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCC[C@@H]1CC2C3CCC4=CC(O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C24H36O3/c1-4-5-15-12-20-18-7-6-16-13-17(26)8-10-23(16,2)19(18)9-11-24(20,3)22(15)21(27)14-25/h9,13,15,17-18,20,22,25-26H,4-8,10-12,14H2,1-3H3/t15-,17?,18?,20?,22-,23+,24+/m1/s1
InChIKeyDLWBGHUTJWKVDM-USNOJWOKSA-N
MW372.55 g/mol
LogP4.43
Rot. Bonds4

About 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 155196092) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID155196092
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCC[C@@H]1CC2C3CCC4=CC(O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C24H36O3/c1-4-5-15-12-20-18-7-6-16-13-17(26)8-10-23(16,2)19(18)9-11-24(20,3)22(15)21(27)14-25/h9,13,15,17-18,20,22,25-26H,4-8,10-12,14H2,1-3H3/t15-,17?,18?,20?,22-,23+,24+/m1/s1
InChIKeyDLWBGHUTJWKVDM-USNOJWOKSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(16R)-17-but-1-en-2-yl-10,13,16-trimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915305
(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10641273
4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 134180022
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 142863266
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174882868
(8S,10S,13S,14S,17S)-17-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 67797278

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 155196092) is 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CCC[C@@H]1CC2C3CCC4=CC(O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is DLWBGHUTJWKVDM-USNOJWOKSA-N. The full InChI is InChI=1S/C24H36O3/c1-4-5-15-12-20-18-7-6-16-13-17(26)8-10-23(16,2)19(18)9-11-24(20,3)22(15)21(27)14-25/h9,13,15,17-18,20,22,25-26H,4-8,10-12,14H2,1-3H3/t15-,17?,18?,20?,22-,23+,24+/m1/s1.
What are the key properties of 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 372.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 155196092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).