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

C27H43N — CID 166808868

IUPAC(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile
SMILESC[C@H](CC#N)C1CC[C@H]2C3C(CCC12C)C1(C)CCCCC1CC31CCCC1
InChIInChI=1S/C27H43N/c1-19(12-17-28)21-9-10-22-24-23(11-16-26(21,22)3)25(2)13-5-4-8-20(25)18-27(24)14-6-7-15-27/h19-24H,4-16,18H2,1-3H3/t19-,20?,21?,22+,23?,24?,25?,26?/m1/s1
InChIKeyBZQLYSXTHZLZGH-IZQSGGOCSA-N
MW381.65 g/mol
LogP7.76
Rot. Bonds2

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

(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile (PubChem CID 166808868) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile
PubChem CID166808868
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC Name(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile
SMILESC[C@H](CC#N)C1CC[C@H]2C3C(CCC12C)C1(C)CCCCC1CC31CCCC1
InChIInChI=1S/C27H43N/c1-19(12-17-28)21-9-10-22-24-23(11-16-26(21,22)3)25(2)13-5-4-8-20(25)18-27(24)14-6-7-15-27/h19-24H,4-16,18H2,1-3H3/t19-,20?,21?,22+,23?,24?,25?,26?/m1/s1
InChIKeyBZQLYSXTHZLZGH-IZQSGGOCSA-N
XLogP7.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(8R,9S,10S,13R,14S,17R)-17-[(2R)-5-iodopent-4-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 139604725
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 163460070
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 5005189
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(3R)-3-[(3R,6S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanenitrile
CID 144967401
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6857460
(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
(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
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
(8R,9S,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017203

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile?
The IUPAC name of (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile (CID 166808868) is (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile.
What is the SMILES notation for (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile?
The canonical SMILES for (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile is C[C@H](CC#N)C1CC[C@H]2C3C(CCC12C)C1(C)CCCCC1CC31CCCC1.
What is the InChIKey of (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile?
The InChIKey is BZQLYSXTHZLZGH-IZQSGGOCSA-N. The full InChI is InChI=1S/C27H43N/c1-19(12-17-28)21-9-10-22-24-23(11-16-26(21,22)3)25(2)13-5-4-8-20(25)18-27(24)14-6-7-15-27/h19-24H,4-16,18H2,1-3H3/t19-,20?,21?,22+,23?,24?,25?,26?/m1/s1.
What are the key properties of (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile?
(3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile has a molecular weight of 381.65 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(14S)-10,13-dimethylspiro[1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,1'-cyclopentane]-17-yl]butanenitrile is sourced from PubChem (CID 166808868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).