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

C36H60N2O — CID 145268548

IUPAC4-[[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
SMILESCNc1cc(N)ccc1CC1(C)C(O)CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CCC12
InChIInChI=1S/C36H60N2O/c1-23(2)9-8-10-24(3)28-14-15-29-27-13-16-32-35(5,30(27)17-19-34(28,29)4)20-18-33(39)36(32,6)22-25-11-12-26(37)21-31(25)38-7/h11-12,21,23-24,27-30,32-33,38-39H,8-10,13-20,22,37H2,1-7H3
InChIKeyLKVZQINPCPFUPS-UHFFFAOYSA-N
MW536.89 g/mol
LogP8.95
Rot. Bonds8

About 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

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 (PubChem CID 145268548) has the molecular formula C36H60N2O and a molecular weight of 536.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145268548
Molecular FormulaC36H60N2O
Molecular Weight536.89 g/mol
Exact Mass536.47
IUPAC Name4-[[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
SMILESCNc1cc(N)ccc1CC1(C)C(O)CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CCC12
InChIInChI=1S/C36H60N2O/c1-23(2)9-8-10-24(3)28-14-15-29-27-13-16-32-35(5,30(27)17-19-34(28,29)4)20-18-33(39)36(32,6)22-25-11-12-26(37)21-31(25)38-7/h11-12,21,23-24,27-30,32-33,38-39H,8-10,13-20,22,37H2,1-7H3
InChIKeyLKVZQINPCPFUPS-UHFFFAOYSA-N
XLogP8.95
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
(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
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
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
(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-(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
(5S,8R,9S,10S,13R,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-ol
CID 70575638
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(N)ccc1CC1(C)C(O)CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CCC12.
What is the InChIKey of 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?
The InChIKey is LKVZQINPCPFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O/c1-23(2)9-8-10-24(3)28-14-15-29-27-13-16-32-35(5,30(27)17-19-34(28,29)4)20-18-33(39)36(32,6)22-25-11-12-26(37)21-31(25)38-7/h11-12,21,23-24,27-30,32-33,38-39H,8-10,13-20,22,37H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 536.89 g/mol, XLogP of 8.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145268548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).