(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile

C28H45NO — CID 69410809

IUPAC(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@]4(C#N)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H45NO/c1-19(2)7-6-8-20(3)23-9-10-24-22-12-16-28(18-29)17-21(30)11-15-27(28,5)25(22)13-14-26(23,24)4/h19-21,23,25,30H,6-17H2,1-5H3/t20-,21+,23-,25+,26-,27-,28-/m1/s1
InChIKeyZUVIRXJRXSAJMB-VFYCWTHOSA-N
MW411.67 g/mol
LogP7.43
Rot. Bonds5

About (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile

(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile (PubChem CID 69410809) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile.

Molecular Properties

Compound Name(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
PubChem CID69410809
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@]4(C#N)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H45NO/c1-19(2)7-6-8-20(3)23-9-10-24-22-12-16-28(18-29)17-21(30)11-15-27(28,5)25(22)13-14-26(23,24)4/h19-21,23,25,30H,6-17H2,1-5H3/t20-,21+,23-,25+,26-,27-,28-/m1/s1
InChIKeyZUVIRXJRXSAJMB-VFYCWTHOSA-N
XLogP7.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile with MolForge

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Related Compounds

(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46840178
(4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54298789
(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57260079
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 11625855
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 57079451
(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The IUPAC name of (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile (CID 69410809) is (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile.
What is the SMILES notation for (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The canonical SMILES for (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile is CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@]4(C#N)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The InChIKey is ZUVIRXJRXSAJMB-VFYCWTHOSA-N. The full InChI is InChI=1S/C28H45NO/c1-19(2)7-6-8-20(3)23-9-10-24-22-12-16-28(18-29)17-21(30)11-15-27(28,5)25(22)13-14-26(23,24)4/h19-21,23,25,30H,6-17H2,1-5H3/t20-,21+,23-,25+,26-,27-,28-/m1/s1.
What are the key properties of (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
(3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile has a molecular weight of 411.67 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile is sourced from PubChem (CID 69410809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).