(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile

C28H43NO — CID 69412903

IUPAC(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(C#N)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43NO/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/h12,19-20,23-25H,6-11,13-17H2,1-5H3/t20-,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyXOEGYTNJHGDHON-NPAYZTOISA-N
MW409.66 g/mol
LogP7.49
Rot. Bonds5

About (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile

(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile (PubChem CID 69412903) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile.

Molecular Properties

Compound Name(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile
PubChem CID69412903
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(C#N)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43NO/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/h12,19-20,23-25H,6-11,13-17H2,1-5H3/t20-,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyXOEGYTNJHGDHON-NPAYZTOISA-N
XLogP7.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile with MolForge

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Related Compounds

(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 70182476
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11143799
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
(4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 173263956
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 173248855
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303
(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134979494

Frequently Asked Questions

What is the IUPAC name of (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile?
The IUPAC name of (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile (CID 69412903) is (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile.
What is the SMILES notation for (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile?
The canonical SMILES for (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(C#N)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile?
The InChIKey is XOEGYTNJHGDHON-NPAYZTOISA-N. The full InChI is InChI=1S/C28H43NO/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/h12,19-20,23-25H,6-11,13-17H2,1-5H3/t20-,23-,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile?
(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile has a molecular weight of 409.66 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile is sourced from PubChem (CID 69412903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).