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

C37H63FN2 — CID 144815204

IUPAC4-[[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
SMILESC=C.CC(C)CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CF
InChIInChI=1S/C34H56N2.C2H4.CH3F/c1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-26-20-24(19-25-9-11-27(35)21-32(25)36)15-17-33(26,4)31(28)16-18-34(29,30)5;2*1-2/h9,11,21-24,26,28-31H,6-8,10,12-20,35-36H2,1-5H3;1-2H2;1H3
InChIKeyRELDUTVPWRWYNC-UHFFFAOYSA-N
MW554.92 g/mol
LogP10.52
Rot. Bonds7

About 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

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 (PubChem CID 144815204) has the molecular formula C37H63FN2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID144815204
Molecular FormulaC37H63FN2
Molecular Weight554.92 g/mol
Exact Mass554.50
IUPAC Name4-[[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
SMILESC=C.CC(C)CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CF
InChIInChI=1S/C34H56N2.C2H4.CH3F/c1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-26-20-24(19-25-9-11-27(35)21-32(25)36)15-17-33(26,4)31(28)16-18-34(29,30)5;2*1-2/h9,11,21-24,26,28-31H,6-8,10,12-20,35-36H2,1-5H3;1-2H2;1H3
InChIKeyRELDUTVPWRWYNC-UHFFFAOYSA-N
XLogP10.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,14S)-3-ethyl-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
CID 59180767
(3S,10S,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-amine
CID 71090883
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
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
[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
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
2-[(3S,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]acetamide
CID 169094185
(3S,8R,10S,13R)-3-[(E)-6-[(3S,8R,10S,13R)-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]hex-3-enyl]-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
CID 11969942
(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-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
CID 162483817
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
(3R,5S)-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 45044206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.CC(C)CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CF.
What is the InChIKey of 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?
The InChIKey is RELDUTVPWRWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2.C2H4.CH3F/c1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-26-20-24(19-25-9-11-27(35)21-32(25)36)15-17-33(26,4)31(28)16-18-34(29,30)5;2*1-2/h9,11,21-24,26,28-31H,6-8,10,12-20,35-36H2,1-5H3;1-2H2;1H3.
What are the key properties of 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?
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 has a molecular weight of 554.92 g/mol, XLogP of 10.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).