(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C22H36O — CID 54214434

IUPAC(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCC[C@H]1CCC2C3CCC4=C(CC[C@H](O)C4)C3CC[C@@]21C
InChIInChI=1S/C22H36O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h16-17,19-21,23H,3-14H2,1-2H3/t16-,17-,19?,20?,21?,22+/m0/s1
InChIKeyPYDYMJBTUVOVEI-BJTODTHPSA-N
MW316.53 g/mol
LogP5.87
Rot. Bonds3

About (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54214434) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID54214434
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCC[C@H]1CCC2C3CCC4=C(CC[C@H](O)C4)C3CC[C@@]21C
InChIInChI=1S/C22H36O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h16-17,19-21,23H,3-14H2,1-2H3/t16-,17-,19?,20?,21?,22+/m0/s1
InChIKeyPYDYMJBTUVOVEI-BJTODTHPSA-N
XLogP5.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol 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

(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173160476
17-fluoro-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 22950893
(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158

Frequently Asked Questions

What is the IUPAC name of (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 54214434) is (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCCC[C@H]1CCC2C3CCC4=C(CC[C@H](O)C4)C3CC[C@@]21C.
What is the InChIKey of (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PYDYMJBTUVOVEI-BJTODTHPSA-N. The full InChI is InChI=1S/C22H36O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h16-17,19-21,23H,3-14H2,1-2H3/t16-,17-,19?,20?,21?,22+/m0/s1.
What are the key properties of (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 316.53 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54214434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).