N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide

C23H32N2O2 — CID 118501443

IUPACN-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide
SMILESCCCCC(=O)N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C23H32N2O2/c1-3-4-5-22(27)25-24-21-11-10-20-19-8-6-15-14-16(26)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-20,26H,3-6,8,10-13H2,1-2H3,(H,25,27)/b24-21+
InChIKeyYUZSNNYXCUSCSN-DARPEHSRSA-N
MW368.52 g/mol
LogP4.91
Rot. Bonds4

About N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide

N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide (PubChem CID 118501443) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide
PubChem CID118501443
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC NameN-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide
SMILESCCCCC(=O)N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C23H32N2O2/c1-3-4-5-22(27)25-24-21-11-10-20-19-8-6-15-14-16(26)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-20,26H,3-6,8,10-13H2,1-2H3,(H,25,27)/b24-21+
InChIKeyYUZSNNYXCUSCSN-DARPEHSRSA-N
XLogP4.91
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]-6-[(2R)-2-hydroxy-5-oxo-3-sulfanylpyrrolidin-1-yl]hexanamide
CID 130461699
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421
N-[(Z)-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
CID 51667019
N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
CID 51667018
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(17Z)-17-(dimethylhydrazinylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 5385941
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide?
The IUPAC name of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide (CID 118501443) is N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide?
The canonical SMILES for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide is CCCCC(=O)N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C.
What is the InChIKey of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide?
The InChIKey is YUZSNNYXCUSCSN-DARPEHSRSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-3-4-5-22(27)25-24-21-11-10-20-19-8-6-15-14-16(26)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-20,26H,3-6,8,10-13H2,1-2H3,(H,25,27)/b24-21+.
What are the key properties of N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide?
N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide has a molecular weight of 368.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide is sourced from PubChem (CID 118501443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).