N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

C26H45NO — CID 20683846

IUPACN-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
SMILESCNC(=O)CCC(C)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C26H45NO/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(28)27-5)26(22,4)15-13-23(20)25/h17-23H,6-16H2,1-5H3,(H,27,28)
InChIKeyCTXJWDRKABMHPA-UHFFFAOYSA-N
MW387.65 g/mol
LogP6.44
Rot. Bonds4

About N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (PubChem CID 20683846) has the molecular formula C26H45NO and a molecular weight of 387.65 g/mol. Its IUPAC name is N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

Molecular Properties

Compound NameN-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
PubChem CID20683846
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC NameN-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
SMILESCNC(=O)CCC(C)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C26H45NO/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(28)27-5)26(22,4)15-13-23(20)25/h17-23H,6-16H2,1-5H3,(H,27,28)
InChIKeyCTXJWDRKABMHPA-UHFFFAOYSA-N
XLogP6.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide with MolForge

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Related Compounds

4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683777
(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-(3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpentanamide
CID 142274697
methanol;3-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145166576
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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]pentanoic acid
CID 6604247
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-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]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-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]pentanoate
CID 58463084

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?
The IUPAC name of N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (CID 20683846) is N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.
What is the SMILES notation for N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?
The canonical SMILES for N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is CNC(=O)CCC(C)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.
What is the InChIKey of N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?
The InChIKey is CTXJWDRKABMHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(28)27-5)26(22,4)15-13-23(20)25/h17-23H,6-16H2,1-5H3,(H,27,28).
What are the key properties of N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?
N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide has a molecular weight of 387.65 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is sourced from PubChem (CID 20683846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).