(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H46O3 — CID 166720382

IUPAC(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCCC(C)(C)O)CCC2[C@@H]2CCC3CC(O)CCC3(C)C12
InChIInChI=1S/C26H46O3/c1-24(2,28)13-6-7-17-9-11-21-20-10-8-18-15-19(27)12-14-25(18,3)23(20)22(29-5)16-26(17,21)4/h17-23,27-28H,6-16H2,1-5H3/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1
InChIKeyUSHCFIDBFNMUIT-IKVPFUAPSA-N
MW406.65 g/mol
LogP5.57
Rot. Bonds5

About (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 166720382) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID166720382
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCCC(C)(C)O)CCC2[C@@H]2CCC3CC(O)CCC3(C)C12
InChIInChI=1S/C26H46O3/c1-24(2,28)13-6-7-17-9-11-21-20-10-8-18-15-19(27)12-14-25(18,3)23(20)22(29-5)16-26(17,21)4/h17-23,27-28H,6-16H2,1-5H3/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1
InChIKeyUSHCFIDBFNMUIT-IKVPFUAPSA-N
XLogP5.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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

17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061990
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86731984
(17S)-17-(3-cyclopentylpropyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455217
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170095991
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 141216400
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710

Frequently Asked Questions

What is the IUPAC name of (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 166720382) is (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC1CC2(C)C(CCCC(C)(C)O)CCC2[C@@H]2CCC3CC(O)CCC3(C)C12.
What is the InChIKey of (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is USHCFIDBFNMUIT-IKVPFUAPSA-N. The full InChI is InChI=1S/C26H46O3/c1-24(2,28)13-6-7-17-9-11-21-20-10-8-18-15-19(27)12-14-25(18,3)23(20)22(29-5)16-26(17,21)4/h17-23,27-28H,6-16H2,1-5H3/t17?,18?,19?,20-,21?,22?,23?,25?,26?/m0/s1.
What are the key properties of (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 406.65 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166720382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).