1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine

C43H65N5O3 — CID 144635754

IUPAC1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
SMILESCC(=O)c1cc(N)cc(N)c1.CC(C)=CCCC(C)C1CCC2C3C=CC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C34H50N2O2.C8H10N2O.CH5N/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(38-32(37)23-17-25(35)20-26(36)18-23)13-15-33(24,4)31(28)14-16-34(29,30)5;1-5(11)6-2-7(9)4-8(10)3-6;1-2/h7,9-10,17-18,20,22,24,27-31H,6,8,11-16,19,35-36H2,1-5H3;2-4H,9-10H2,1H3;2H2,1H3
InChIKeyBRUZJCRTLUUTQV-UHFFFAOYSA-N
MW700.03 g/mol
LogP8.82
Rot. Bonds7

About 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine

1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine (PubChem CID 144635754) has the molecular formula C43H65N5O3 and a molecular weight of 700.03 g/mol. Its IUPAC name is 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine.

Molecular Properties

Compound Name1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
PubChem CID144635754
Molecular FormulaC43H65N5O3
Molecular Weight700.03 g/mol
Exact Mass699.51
IUPAC Name1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
SMILESCC(=O)c1cc(N)cc(N)c1.CC(C)=CCCC(C)C1CCC2C3C=CC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C34H50N2O2.C8H10N2O.CH5N/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(38-32(37)23-17-25(35)20-26(36)18-23)13-15-33(24,4)31(28)14-16-34(29,30)5;1-5(11)6-2-7(9)4-8(10)3-6;1-2/h7,9-10,17-18,20,22,24,27-31H,6,8,11-16,19,35-36H2,1-5H3;2-4H,9-10H2,1H3;2H2,1H3
InChIKeyBRUZJCRTLUUTQV-UHFFFAOYSA-N
XLogP8.82
TPSA173.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.03
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine with MolForge

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Related Compounds

[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
CID 144748571
5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine
CID 144827262
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
CID 144508066
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethenamine
CID 144677019
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] 3,5-diaminobenzoate
CID 58050884
[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 58789992
[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 59678025
[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (1-methylpiperidin-4-yl) carbonate
CID 129066023
ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine
CID 145148502
(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine
CID 159177811
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methane
CID 144519897
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate
CID 137329150

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine?
The IUPAC name of 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine (CID 144635754) is 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine.
What is the SMILES notation for 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine?
The canonical SMILES for 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine is CC(=O)c1cc(N)cc(N)c1.CC(C)=CCCC(C)C1CCC2C3C=CC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CN.
What is the InChIKey of 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine?
The InChIKey is BRUZJCRTLUUTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O2.C8H10N2O.CH5N/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(38-32(37)23-17-25(35)20-26(36)18-23)13-15-33(24,4)31(28)14-16-34(29,30)5;1-5(11)6-2-7(9)4-8(10)3-6;1-2/h7,9-10,17-18,20,22,24,27-31H,6,8,11-16,19,35-36H2,1-5H3;2-4H,9-10H2,1H3;2H2,1H3.
What are the key properties of 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine?
1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine has a molecular weight of 700.03 g/mol, XLogP of 8.82, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine is sourced from PubChem (CID 144635754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).