(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H38O2 — CID 71452820

IUPAC(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#CC[C@@H](O)C(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h1,7,16,18-23,26-27H,6,8-15H2,2-4H3/t16?,18-,19-,20?,21-,22-,23+,24-,25+/m0/s1
InChIKeyVUUJMKGRWFJJGG-NAHVZDOCSA-N
MW370.58 g/mol
LogP4.95
Rot. Bonds3

About (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71452820) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID71452820
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC#CC[C@@H](O)C(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h1,7,16,18-23,26-27H,6,8-15H2,2-4H3/t16?,18-,19-,20?,21-,22-,23+,24-,25+/m0/s1
InChIKeyVUUJMKGRWFJJGG-NAHVZDOCSA-N
XLogP4.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931380
(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11718952
(17R)-17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142465308
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172677439
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-3,5,6-trimethylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90355197
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol
CID 23425359
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118082139

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71452820) is (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C#CC[C@@H](O)C(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VUUJMKGRWFJJGG-NAHVZDOCSA-N. The full InChI is InChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h1,7,16,18-23,26-27H,6,8-15H2,2-4H3/t16?,18-,19-,20?,21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 370.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71452820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).