(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C25H37N3O2 — CID 90049351

IUPAC(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1
InChIInChI=1S/C25H37N3O2/c1-4-5-14-28-16-22(26-27-28)25(30)13-10-21-19-7-6-17-15-18(29)8-11-23(17,2)20(19)9-12-24(21,25)3/h15-16,19-21,30H,4-14H2,1-3H3/t19?,20?,21?,23-,24-,25+/m0/s1
InChIKeyYRMCJWCJVQUBNR-KVNPHLGMSA-N
MW411.59 g/mol
LogP4.80
Rot. Bonds4

About (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 90049351) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID90049351
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1
InChIInChI=1S/C25H37N3O2/c1-4-5-14-28-16-22(26-27-28)25(30)13-10-21-19-7-6-17-15-18(29)8-11-23(17,2)20(19)9-12-24(21,25)3/h15-16,19-21,30H,4-14H2,1-3H3/t19?,20?,21?,23-,24-,25+/m0/s1
InChIKeyYRMCJWCJVQUBNR-KVNPHLGMSA-N
XLogP4.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 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

(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 90049353
N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propyl]amino]-2-oxoethyl]-2-[3-[4-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]propylamino]-N-(2-methoxyethyl)acetamide
CID 118055028
[(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 90049388
(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 90049355
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
17-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461693
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3439220

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 90049351) is (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCCCn1cc([C@]2(O)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)nn1.
What is the InChIKey of (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YRMCJWCJVQUBNR-KVNPHLGMSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-4-5-14-28-16-22(26-27-28)25(30)13-10-21-19-7-6-17-15-18(29)8-11-23(17,2)20(19)9-12-24(21,25)3/h15-16,19-21,30H,4-14H2,1-3H3/t19?,20?,21?,23-,24-,25+/m0/s1.
What are the key properties of (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 411.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90049351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).