(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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

C29H50O2 — CID 137455376

IUPAC(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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
SMILESCC(C)[C@H](CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@H](C)O
InChIInChI=1S/C29H50O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22+,23+,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyQOWIDEISEJHLMS-FDRAYDICSA-N
MW430.72 g/mol
LogP7.00
Rot. Bonds6

About (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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

(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 (PubChem CID 137455376) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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.

Molecular Properties

Compound Name(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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
PubChem CID137455376
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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
SMILESCC(C)[C@H](CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@H](C)O
InChIInChI=1S/C29H50O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22+,23+,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyQOWIDEISEJHLMS-FDRAYDICSA-N
XLogP7.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 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

(3S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424994
(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
(3S,10R,13R,14S)-17-[(2R,5R)-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 16759975
(3S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 163959849
(10R,13R)-17-(5,6-dimethylheptan-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 58691107
ethane;17-(5-hydroxyhexan-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 168939384
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 163015457
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6,6-dimethylheptan-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 139376822
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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?
The IUPAC name of (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 137455376) is (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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.
What is the SMILES notation for (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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?
The canonical SMILES for (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 is CC(C)[C@H](CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@H](C)O.
What is the InChIKey of (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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?
The InChIKey is QOWIDEISEJHLMS-FDRAYDICSA-N. The full InChI is InChI=1S/C29H50O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22+,23+,24?,25-,26?,27?,28+,29-/m1/s1.
What are the key properties of (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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?
(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 has a molecular weight of 430.72 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-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 is sourced from PubChem (CID 137455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).