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

C30H46N2 — CID 11914978

IUPAC2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=C(C#N)C#N)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C30H46N2/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-24-17-22(23(18-31)19-32)13-15-29(24,4)28(25)14-16-30(26,27)5/h20-21,24-28H,6-17H2,1-5H3/t21-,24-,25+,26-,27-,28+,29-,30+/m0/s1
InChIKeyJSHDHNOUIHXVMP-RQJPCNMBSA-N
MW434.71 g/mol
LogP8.45
Rot. Bonds5

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

2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile (PubChem CID 11914978) has the molecular formula C30H46N2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile
PubChem CID11914978
Molecular FormulaC30H46N2
Molecular Weight434.71 g/mol
Exact Mass434.37
IUPAC Name2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=C(C#N)C#N)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C30H46N2/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-24-17-22(23(18-31)19-32)13-15-29(24,4)28(25)14-16-30(26,27)5/h20-21,24-28H,6-17H2,1-5H3/t21-,24-,25+,26-,27-,28+,29-,30+/m0/s1
InChIKeyJSHDHNOUIHXVMP-RQJPCNMBSA-N
XLogP8.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185
2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 71399249
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(2Z)-2-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 164511273
(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
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(3S,5S,8R,9S,10S,13R,14S,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]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-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]phenanthren-3-ol
CID 70575638
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]phenanthren-3-ol
CID 70792447
(3R,5S)-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]phenanthren-3-ol
CID 45044206

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile (CID 11914978) is 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile is CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=C(C#N)C#N)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile?
The InChIKey is JSHDHNOUIHXVMP-RQJPCNMBSA-N. The full InChI is InChI=1S/C30H46N2/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-24-17-22(23(18-31)19-32)13-15-29(24,4)28(25)14-16-30(26,27)5/h20-21,24-28H,6-17H2,1-5H3/t21-,24-,25+,26-,27-,28+,29-,30+/m0/s1.
What are the key properties of 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile?
2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile has a molecular weight of 434.71 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile is sourced from PubChem (CID 11914978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).