(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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

C28H48OSe — CID 133082270

IUPAC(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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
SMILESC[75Se]C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C28H48OSe/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(29)13-16-28(21,18-30-5)26(23)14-15-27(24,25)4/h9,19-20,22-26,29H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1/i30-4
InChIKeyFRGQAIOSZCWJMG-KEJGKVHPSA-N
MW475.61 g/mol
LogP7.54
Rot. Bonds7

About (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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

(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 (PubChem CID 133082270) has the molecular formula C28H48OSe and a molecular weight of 475.61 g/mol. Its IUPAC name is (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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.

Molecular Properties

Compound Name(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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
PubChem CID133082270
Molecular FormulaC28H48OSe
Molecular Weight475.61 g/mol
Exact Mass475.29
IUPAC Name(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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
SMILESC[75Se]C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C28H48OSe/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(29)13-16-28(21,18-30-5)26(23)14-15-27(24,25)4/h9,19-20,22-26,29H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1/i30-4
InChIKeyFRGQAIOSZCWJMG-KEJGKVHPSA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 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,8S,9R,10S,13R,14R,17R)-10-(iodomethyl)-13-methyl-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 125033857
(3S,8R,9S,10R,13R,14S,17R)-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 7059635
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
(3S,8R,9R,10R,13S,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 638019
(3S,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 142983773
(3S,8R,9R,10R,13R,14S,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 11869366
(8S,9S,10R,13R,14S,17R)-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 11025495
(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
(3S,8S,13R)-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 171817101
azane;(3S,8S,9S,10R,13R,14S,17R)-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 67184046
(3S,8S,9S,10R,13R,14S,17R)-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;hydrogen peroxide
CID 21120254

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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?
The IUPAC name of (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 133082270) is (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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.
What is the SMILES notation for (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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?
The canonical SMILES for (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 is C[75Se]C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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?
The InChIKey is FRGQAIOSZCWJMG-KEJGKVHPSA-N. The full InChI is InChI=1S/C28H48OSe/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(29)13-16-28(21,18-30-5)26(23)14-15-27(24,25)4/h9,19-20,22-26,29H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1/i30-4.
What are the key properties of (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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?
(3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 has a molecular weight of 475.61 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10S,13R,14S,17R)-13-methyl-10-(methyl(75Se)selanylmethyl)-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 is sourced from PubChem (CID 133082270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).