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

C25H43NO3 — CID 142274697

IUPAC4-(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
SMILESCNC(=O)CCC(C)C1CCC2C3CCC4CC(O)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H43NO3/c1-16(5-10-22(27)26-4)19-8-9-20-18-7-6-17-15-25(28,29)14-13-23(17,2)21(18)11-12-24(19,20)3/h16-21,28-29H,5-15H2,1-4H3,(H,26,27)
InChIKeyHJYADHGTTQCSDQ-UHFFFAOYSA-N
MW405.62 g/mol
LogP4.49
Rot. Bonds4

About 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

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 (PubChem CID 142274697) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID142274697
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name4-(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
SMILESCNC(=O)CCC(C)C1CCC2C3CCC4CC(O)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C25H43NO3/c1-16(5-10-22(27)26-4)19-8-9-20-18-7-6-17-15-25(28,29)14-13-23(17,2)21(18)11-12-24(19,20)3/h16-21,28-29H,5-15H2,1-4H3,(H,26,27)
InChIKeyHJYADHGTTQCSDQ-UHFFFAOYSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(6R)-6-[(8R,9S,10S,13R,14S,17R)-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]-2-methylheptanoic acid
CID 21252267
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401282
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401217
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
(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
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)(O)CCC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is HJYADHGTTQCSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3/c1-16(5-10-22(27)26-4)19-8-9-20-18-7-6-17-15-25(28,29)14-13-23(17,2)21(18)11-12-24(19,20)3/h16-21,28-29H,5-15H2,1-4H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 405.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142274697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).