[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate

C35H54N2O2 — CID 144748571

IUPAC[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
SMILESCC(C)=CCCC(C)C1CCC2C3CCC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCCC12C
InChIInChI=1S/C35H54N2O2/c1-22(2)8-6-9-23(3)30-13-14-32-29-12-11-25-20-28(39-33(38)24-18-26(36)21-27(37)19-24)15-17-34(25,4)31(29)10-7-16-35(30,32)5/h8,18-19,21,23,25,28-32H,6-7,9-17,20,36-37H2,1-5H3
InChIKeyNVCRCVYVZZOSMR-UHFFFAOYSA-N
MW534.83 g/mol
LogP8.81
Rot. Bonds6

About [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate

[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate (PubChem CID 144748571) has the molecular formula C35H54N2O2 and a molecular weight of 534.83 g/mol. Its IUPAC name is [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
PubChem CID144748571
Molecular FormulaC35H54N2O2
Molecular Weight534.83 g/mol
Exact Mass534.42
IUPAC Name[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
SMILESCC(C)=CCCC(C)C1CCC2C3CCC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCCC12C
InChIInChI=1S/C35H54N2O2/c1-22(2)8-6-9-23(3)30-13-14-32-29-12-11-25-20-28(39-33(38)24-18-26(36)21-27(37)19-24)15-17-34(25,4)31(29)10-7-16-35(30,32)5/h8,18-19,21,23,25,28-32H,6-7,9-17,20,36-37H2,1-5H3
InChIKeyNVCRCVYVZZOSMR-UHFFFAOYSA-N
XLogP8.81
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[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
4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-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 134243552
[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-aminobenzoate
CID 168664953
[(3S,5S,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] 3,4,5-trifluorobenzoate
CID 100984308
[(3R,5S,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] 3,5-dinitrobenzoate
CID 101176915
bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
CID 134830658
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
[4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[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]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate
CID 162205735
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3R,5S,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] 4-nitrobenzoate
CID 14926856
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123

Frequently Asked Questions

What is the IUPAC name of [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate?
The IUPAC name of [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) is [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate.
What is the SMILES notation for [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate?
The canonical SMILES for [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate is CC(C)=CCCC(C)C1CCC2C3CCC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCCC12C.
What is the InChIKey of [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate?
The InChIKey is NVCRCVYVZZOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O2/c1-22(2)8-6-9-23(3)30-13-14-32-29-12-11-25-20-28(39-33(38)24-18-26(36)21-27(37)19-24)15-17-34(25,4)31(29)10-7-16-35(30,32)5/h8,18-19,21,23,25,28-32H,6-7,9-17,20,36-37H2,1-5H3.
What are the key properties of [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate?
[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate has a molecular weight of 534.83 g/mol, XLogP of 8.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate is sourced from PubChem (CID 144748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).