(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane

C27H48N2O3 — CID 142559626

IUPAC(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane
SMILESC.CC12CCC3C(C(O)C(O)C4CCCCC43C)C1CCC2CCC/C=C/C(=O)NCN
InChIInChI=1S/C26H44N2O3.CH4/c1-25-15-13-19-22(24(31)23(30)20-9-6-7-14-26(19,20)2)18(25)12-11-17(25)8-4-3-5-10-21(29)28-16-27;/h5,10,17-20,22-24,30-31H,3-4,6-9,11-16,27H2,1-2H3,(H,28,29);1H4/b10-5+;
InChIKeyOKDBCWNYIYDSQG-OAZHBLANSA-N
MW448.69 g/mol
LogP4.37
Rot. Bonds6

About (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane

(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane (PubChem CID 142559626) has the molecular formula C27H48N2O3 and a molecular weight of 448.69 g/mol. Its IUPAC name is (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane.

Molecular Properties

Compound Name(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane
PubChem CID142559626
Molecular FormulaC27H48N2O3
Molecular Weight448.69 g/mol
Exact Mass448.37
IUPAC Name(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane
SMILESC.CC12CCC3C(C(O)C(O)C4CCCCC43C)C1CCC2CCC/C=C/C(=O)NCN
InChIInChI=1S/C26H44N2O3.CH4/c1-25-15-13-19-22(24(31)23(30)20-9-6-7-14-26(19,20)2)18(25)12-11-17(25)8-4-3-5-10-21(29)28-16-27;/h5,10,17-20,22-24,30-31H,3-4,6-9,11-16,27H2,1-2H3,(H,28,29);1H4/b10-5+;
InChIKeyOKDBCWNYIYDSQG-OAZHBLANSA-N
XLogP4.37
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane with MolForge

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Related Compounds

(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide
CID 142559611
5-amino-N-[1-[[(E)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane
CID 142559646
4-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 144848710
4-[(6R,7R,9S)-6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 142492674
4-(7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 169174923
4-[(6R)-7-hydroxy-6,10,13-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 145364623
4-(6-ethyl-7-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)butanoic acid
CID 155133409
N-[1-[[(E)-6-(7-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)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine
CID 142559631
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643
(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide
CID 138550372
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-cyclohexylcarbamate
CID 146221151
(E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide
CID 142559730

Frequently Asked Questions

What is the IUPAC name of (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane?
The IUPAC name of (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane (CID 142559626) is (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane.
What is the SMILES notation for (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane?
The canonical SMILES for (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane is C.CC12CCC3C(C(O)C(O)C4CCCCC43C)C1CCC2CCC/C=C/C(=O)NCN.
What is the InChIKey of (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane?
The InChIKey is OKDBCWNYIYDSQG-OAZHBLANSA-N. The full InChI is InChI=1S/C26H44N2O3.CH4/c1-25-15-13-19-22(24(31)23(30)20-9-6-7-14-26(19,20)2)18(25)12-11-17(25)8-4-3-5-10-21(29)28-16-27;/h5,10,17-20,22-24,30-31H,3-4,6-9,11-16,27H2,1-2H3,(H,28,29);1H4/b10-5+;.
What are the key properties of (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane?
(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane has a molecular weight of 448.69 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane is sourced from PubChem (CID 142559626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).