4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane

C37H64N2O — CID 142281090

IUPAC4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC(C)CCCC(C)C1CCC2C3CCC4C(C)(Cc5ccc(N)cc5N)C(O)CCC4(C)C3CCC12C
InChIInChI=1S/C35H58N2O.C2H6/c1-22(2)8-7-9-23(3)27-13-14-28-26-12-15-31-34(5,29(26)16-18-33(27,28)4)19-17-32(38)35(31,6)21-24-10-11-25(36)20-30(24)37;1-2/h10-11,20,22-23,26-29,31-32,38H,7-9,12-19,21,36-37H2,1-6H3;1-2H3
InChIKeyQAPCRMBRXFZEFE-UHFFFAOYSA-N
MW552.93 g/mol
LogP9.52
Rot. Bonds7

About 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane

4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane (PubChem CID 142281090) has the molecular formula C37H64N2O and a molecular weight of 552.93 g/mol. Its IUPAC name is 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane.

Molecular Properties

Compound Name4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
PubChem CID142281090
Molecular FormulaC37H64N2O
Molecular Weight552.93 g/mol
Exact Mass552.50
IUPAC Name4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC(C)CCCC(C)C1CCC2C3CCC4C(C)(Cc5ccc(N)cc5N)C(O)CCC4(C)C3CCC12C
InChIInChI=1S/C35H58N2O.C2H6/c1-22(2)8-7-9-23(3)27-13-14-28-26-12-15-31-34(5,29(26)16-18-33(27,28)4)19-17-32(38)35(31,6)21-24-10-11-25(36)20-30(24)37;1-2/h10-11,20,22-23,26-29,31-32,38H,7-9,12-19,21,36-37H2,1-6H3;1-2H3
InChIKeyQAPCRMBRXFZEFE-UHFFFAOYSA-N
XLogP9.52
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane with MolForge

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Related Compounds

4-[[4-amino-2-(methylamino)phenyl]methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 145268548
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;ethene;fluoromethane
CID 144815204
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174693446
4-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 102380534
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2,4-diaminophenyl)acetate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,4-diaminophenyl)butanoate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(2,4-diaminophenyl)propanoate
CID 160520764
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
4-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]but-2-enoxy]benzene-1,3-diamine
CID 123814044
4-[2-[(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-methylhept-1-enoxy]ethyl]benzene-1,3-diamine
CID 141104195
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The IUPAC name of 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane (CID 142281090) is 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane.
What is the SMILES notation for 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The canonical SMILES for 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane is CC.CC(C)CCCC(C)C1CCC2C3CCC4C(C)(Cc5ccc(N)cc5N)C(O)CCC4(C)C3CCC12C.
What is the InChIKey of 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The InChIKey is QAPCRMBRXFZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N2O.C2H6/c1-22(2)8-7-9-23(3)27-13-14-28-26-12-15-31-34(5,29(26)16-18-33(27,28)4)19-17-32(38)35(31,6)21-24-10-11-25(36)20-30(24)37;1-2/h10-11,20,22-23,26-29,31-32,38H,7-9,12-19,21,36-37H2,1-6H3;1-2H3.
What are the key properties of 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane has a molecular weight of 552.93 g/mol, XLogP of 9.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane is sourced from PubChem (CID 142281090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).