(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile

C21H33N — CID 11943903

IUPAC(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESC[C@@H]1CC[C@]2(C)CC[C@@H]3[C@@H](CC[C@@]4(C#N)CCCC[C@]34C)[C@H]12
InChIInChI=1S/C21H33N/c1-15-6-11-19(2)12-8-17-16(18(15)19)7-13-21(14-22)10-5-4-9-20(17,21)3/h15-18H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyBIRWMEVYRJQDCO-UGUVDVTISA-N
MW299.50 g/mol
LogP5.95
Rot. Bonds

About (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile

(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile (PubChem CID 11943903) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile.

Molecular Properties

Compound Name(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile
PubChem CID11943903
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESC[C@@H]1CC[C@]2(C)CC[C@@H]3[C@@H](CC[C@@]4(C#N)CCCC[C@]34C)[C@H]12
InChIInChI=1S/C21H33N/c1-15-6-11-19(2)12-8-17-16(18(15)19)7-13-21(14-22)10-5-4-9-20(17,21)3/h15-18H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyBIRWMEVYRJQDCO-UGUVDVTISA-N
XLogP5.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile with MolForge

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Related Compounds

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CID 124903162
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(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The IUPAC name of (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile (CID 11943903) is (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile.
What is the SMILES notation for (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The canonical SMILES for (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile is C[C@@H]1CC[C@]2(C)CC[C@@H]3[C@@H](CC[C@@]4(C#N)CCCC[C@]34C)[C@H]12.
What is the InChIKey of (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The InChIKey is BIRWMEVYRJQDCO-UGUVDVTISA-N. The full InChI is InChI=1S/C21H33N/c1-15-6-11-19(2)12-8-17-16(18(15)19)7-13-21(14-22)10-5-4-9-20(17,21)3/h15-18H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile has a molecular weight of 299.50 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile is sourced from PubChem (CID 11943903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).