(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C32H52O — CID 14015390

IUPAC(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#CC[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C32H52O/c1-9-18-32-21-16-24(23(4)12-10-11-22(2)3)31(32,8)20-15-25-26(32)13-14-27-29(5,6)28(33)17-19-30(25,27)7/h1,13,22-25,27-28,33H,10-12,14-21H2,2-8H3/t23-,24-,25+,27+,28+,30-,31-,32+/m1/s1
InChIKeyCTIFFQDSXOVIKN-SWOUMNRASA-N
MW452.77 g/mol
LogP8.42
Rot. Bonds6

About (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 14015390) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID14015390
Molecular FormulaC32H52O
Molecular Weight452.77 g/mol
Exact Mass452.40
IUPAC Name(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#CC[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C32H52O/c1-9-18-32-21-16-24(23(4)12-10-11-22(2)3)31(32,8)20-15-25-26(32)13-14-27-29(5,6)28(33)17-19-30(25,27)7/h1,13,22-25,27-28,33H,10-12,14-21H2,2-8H3/t23-,24-,25+,27+,28+,30-,31-,32+/m1/s1
InChIKeyCTIFFQDSXOVIKN-SWOUMNRASA-N
XLogP8.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[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

methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 14889276
(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15480065
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 634340
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22213306
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 14015390) is (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C#CC[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C.
What is the InChIKey of (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CTIFFQDSXOVIKN-SWOUMNRASA-N. The full InChI is InChI=1S/C32H52O/c1-9-18-32-21-16-24(23(4)12-10-11-22(2)3)31(32,8)20-15-25-26(32)13-14-27-29(5,6)28(33)17-19-30(25,27)7/h1,13,22-25,27-28,33H,10-12,14-21H2,2-8H3/t23-,24-,25+,27+,28+,30-,31-,32+/m1/s1.
What are the key properties of (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 452.77 g/mol, XLogP of 8.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-14-prop-2-ynyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14015390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).