(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile

C29H47N — CID 20835550

IUPAC(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=C\C#N)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47N/c1-20(2)9-8-10-21(3)24-12-13-26-23-19-22(15-18-30)25-11-6-7-16-28(25,4)27(23)14-17-29(24,26)5/h15,20-21,23-27H,6-14,16-17,19H2,1-5H3/b22-15+/t21-,23+,24-,25?,26+,27+,28+,29-/m1/s1
InChIKeyLJPNKLWQUQWNIQ-OSKRNORLSA-N
MW409.70 g/mol
LogP8.56
Rot. Bonds5

About (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile

(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile (PubChem CID 20835550) has the molecular formula C29H47N and a molecular weight of 409.70 g/mol. Its IUPAC name is (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
PubChem CID20835550
Molecular FormulaC29H47N
Molecular Weight409.70 g/mol
Exact Mass409.37
IUPAC Name(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=C\C#N)C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47N/c1-20(2)9-8-10-21(3)24-12-13-26-23-19-22(15-18-30)25-11-6-7-16-28(25,4)27(23)14-17-29(24,26)5/h15,20-21,23-27H,6-14,16-17,19H2,1-5H3/b22-15+/t21-,23+,24-,25?,26+,27+,28+,29-/m1/s1
InChIKeyLJPNKLWQUQWNIQ-OSKRNORLSA-N
XLogP8.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile with MolForge

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Related Compounds

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
2,16-dimethyl-15-(6-methylheptan-2-yl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 629119
(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide
CID 134883181
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(8R,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 126968866
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 71371529

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile (CID 20835550) is (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=C\C#N)C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile?
The InChIKey is LJPNKLWQUQWNIQ-OSKRNORLSA-N. The full InChI is InChI=1S/C29H47N/c1-20(2)9-8-10-21(3)24-12-13-26-23-19-22(15-18-30)25-11-6-7-16-28(25,4)27(23)14-17-29(24,26)5/h15,20-21,23-27H,6-14,16-17,19H2,1-5H3/b22-15+/t21-,23+,24-,25?,26+,27+,28+,29-/m1/s1.
What are the key properties of (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile?
(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile has a molecular weight of 409.70 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile is sourced from PubChem (CID 20835550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).