5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine

C36H56N2 — CID 143856110

IUPAC5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
SMILESCC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(C)C(Cc5cc(N)cc(N)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C36H56N2/c1-23(2)9-8-10-24(3)30-12-13-31-29-11-14-33-34(4,5)26(19-25-20-27(37)22-28(38)21-25)15-17-36(33,7)32(29)16-18-35(30,31)6/h9,14,20-22,24,26,29-32H,8,10-13,15-19,37-38H2,1-7H3
InChIKeyRFPYGLCQPYYFHL-UHFFFAOYSA-N
MW516.86 g/mol
LogP9.61
Rot. Bonds6

About 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine

5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine (PubChem CID 143856110) has the molecular formula C36H56N2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
PubChem CID143856110
Molecular FormulaC36H56N2
Molecular Weight516.86 g/mol
Exact Mass516.44
IUPAC Name5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
SMILESCC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(C)C(Cc5cc(N)cc(N)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C36H56N2/c1-23(2)9-8-10-24(3)30-12-13-31-29-11-14-33-34(4,5)26(19-25-20-27(37)22-28(38)21-25)15-17-36(33,7)32(29)16-18-35(30,31)6/h9,14,20-22,24,26,29-32H,8,10-13,15-19,37-38H2,1-7H3
InChIKeyRFPYGLCQPYYFHL-UHFFFAOYSA-N
XLogP9.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 59.61
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 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine with MolForge

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Related Compounds

4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 90328949
3,5-diaminophenol;pentane;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-ol
CID 144809450
4-[2,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]benzene-1,3-diamine
CID 144691228
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3S)-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-ol
CID 6432322
5-[3-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine
CID 144549527
3-(1-hydroperoxyethyl)-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]phenanthrene
CID 58444959
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(8S,9S,10R,13R,14S,17R)-2-hydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739529
[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
(3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 57193173
(3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone
CID 144803165

Frequently Asked Questions

What is the IUPAC name of 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?
The IUPAC name of 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine (CID 143856110) is 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?
The canonical SMILES for 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine is CC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(C)C(Cc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.
What is the InChIKey of 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?
The InChIKey is RFPYGLCQPYYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2/c1-23(2)9-8-10-24(3)30-12-13-31-29-11-14-33-34(4,5)26(19-25-20-27(37)22-28(38)21-25)15-17-36(33,7)32(29)16-18-35(30,31)6/h9,14,20-22,24,26,29-32H,8,10-13,15-19,37-38H2,1-7H3.
What are the key properties of 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?
5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine has a molecular weight of 516.86 g/mol, XLogP of 9.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine is sourced from PubChem (CID 143856110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).