4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol

C27H49NO2 — CID 145157647

IUPAC4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
SMILESCCNC(=O)CCC(C)C1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C.CO
InChIInChI=1S/C26H45NO.CH4O/c1-5-27-24(28)14-9-18(2)21-12-13-22-20-11-10-19-8-6-7-16-25(19,3)23(20)15-17-26(21,22)4;1-2/h18-23H,5-17H2,1-4H3,(H,27,28);2H,1H3/t18?,19-,20-,21?,22?,23?,25-,26+;/m0./s1
InChIKeyFNQTWWWOUCRCNN-ADRIRUKDSA-N
MW419.69 g/mol
LogP6.20
Rot. Bonds5

About 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol

4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol (PubChem CID 145157647) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol.

Molecular Properties

Compound Name4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
PubChem CID145157647
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC Name4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
SMILESCCNC(=O)CCC(C)C1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C.CO
InChIInChI=1S/C26H45NO.CH4O/c1-5-27-24(28)14-9-18(2)21-12-13-22-20-11-10-19-8-6-7-16-25(19,3)23(20)15-17-26(21,22)4;1-2/h18-23H,5-17H2,1-4H3,(H,27,28);2H,1H3/t18?,19-,20-,21?,22?,23?,25-,26+;/m0./s1
InChIKeyFNQTWWWOUCRCNN-ADRIRUKDSA-N
XLogP6.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol with MolForge

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Related Compounds

4-[(8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propylpentanamide
CID 145157664
(4R)-4-[(8R,9S,10S,13R,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]-N-hydroxypentanamide
CID 22874801
(4R)-4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 134331009
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
(7R)-7-[(8R,9S,10S,13R,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]octan-4-one
CID 141065760
(4R)-N-[5-(dimethylamino)-3-methylpentyl]-4-[(10S,13R,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]pentanamide
CID 121365802
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286
N-[4-[(8R,9S,10S,13R,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]pentyl]icosanamide
CID 174916795
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
(6R)-6-[(5S,8R,9S,10S,13R,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]-2-hydroxy-2-methylheptan-3-one
CID 101016895
(6R)-6-[(8R,9S,10S,13R,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]-2-hydroxy-2-methylheptan-3-one
CID 22817649
(2R)-2-[(8R,9S,10S,13R,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]tricosan-5-one
CID 141065784

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol?
The IUPAC name of 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol (CID 145157647) is 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol.
What is the SMILES notation for 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol?
The canonical SMILES for 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol is CCNC(=O)CCC(C)C1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C.CO.
What is the InChIKey of 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol?
The InChIKey is FNQTWWWOUCRCNN-ADRIRUKDSA-N. The full InChI is InChI=1S/C26H45NO.CH4O/c1-5-27-24(28)14-9-18(2)21-12-13-22-20-11-10-19-8-6-7-16-25(19,3)23(20)15-17-26(21,22)4;1-2/h18-23H,5-17H2,1-4H3,(H,27,28);2H,1H3/t18?,19-,20-,21?,22?,23?,25-,26+;/m0./s1.
What are the key properties of 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol?
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol has a molecular weight of 419.69 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol is sourced from PubChem (CID 145157647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).