(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

C28H45N — CID 70182476

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@]4(C#N)CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N/c1-20(2)9-8-10-21(3)23-11-12-24-22-13-18-28(19-29)16-7-6-15-27(28,5)25(22)14-17-26(23,24)4/h13,20-21,23-25H,6-12,14-18H2,1-5H3/t21-,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyMYPPCURLCUEDQY-QNFGJQKUSA-N
MW395.68 g/mol
LogP8.31
Rot. Bonds5

About (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

(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 (PubChem CID 70182476) has the molecular formula C28H45N and a molecular weight of 395.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70182476
Molecular FormulaC28H45N
Molecular Weight395.68 g/mol
Exact Mass395.36
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@]4(C#N)CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N/c1-20(2)9-8-10-21(3)23-11-12-24-22-13-18-28(19-29)16-7-6-15-27(28,5)25(22)14-17-26(23,24)4/h13,20-21,23-25H,6-12,14-18H2,1-5H3/t21-,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyMYPPCURLCUEDQY-QNFGJQKUSA-N
XLogP8.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile
CID 69412903
(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
(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
(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
(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
(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
(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
(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
(3S,5S,6R,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-3,5,6-triol
CID 22212667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@]4(C#N)CCCC[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]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The InChIKey is MYPPCURLCUEDQY-QNFGJQKUSA-N. The full InChI is InChI=1S/C28H45N/c1-20(2)9-8-10-21(3)23-11-12-24-22-13-18-28(19-29)16-7-6-15-27(28,5)25(22)14-17-26(23,24)4/h13,20-21,23-25H,6-12,14-18H2,1-5H3/t21-,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]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
(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 has a molecular weight of 395.68 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 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]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile is sourced from PubChem (CID 70182476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).