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

C38H60N2 — CID 144549527

IUPAC5-[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
SMILESC=C(CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1(C)C)c1cc(N)cc(N)c1
InChIInChI=1S/C38H60N2/c1-24(2)10-9-11-25(3)32-13-14-33-31-12-15-35-36(5,6)28(20-26(4)27-21-29(39)23-30(40)22-27)16-18-38(35,8)34(31)17-19-37(32,33)7/h15,21-25,28,31-34H,4,9-14,16-20,39-40H2,1-3,5-8H3
InChIKeyWUEIUEHLKJVGKC-UHFFFAOYSA-N
MW544.91 g/mol
LogP10.55
Rot. Bonds8

About 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

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 (PubChem CID 144549527) has the molecular formula C38H60N2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID144549527
Molecular FormulaC38H60N2
Molecular Weight544.91 g/mol
Exact Mass544.48
IUPAC Name5-[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
SMILESC=C(CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1(C)C)c1cc(N)cc(N)c1
InChIInChI=1S/C38H60N2/c1-24(2)10-9-11-25(3)32-13-14-33-31-12-15-35-36(5,6)28(20-26(4)27-21-29(39)23-30(40)22-27)16-18-38(35,8)34(31)17-19-37(32,33)7/h15,21-25,28,31-34H,4,9-14,16-20,39-40H2,1-3,5-8H3
InChIKeyWUEIUEHLKJVGKC-UHFFFAOYSA-N
XLogP10.55
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 510.55
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-[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 with MolForge

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Related Compounds

[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] 3,5-diaminobenzoate
CID 58566970
(E)-but-2-en-2-amine;2-[3-(3,5-diaminophenyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]acetaldehyde;ethane;methanamine
CID 145148511
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
[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
[(3R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 99571094
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
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
(3S,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10884116
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739578
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
CID 57262179
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739576
(3R,10R,13R,17R)-3-azido-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 121392230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1(C)C)c1cc(N)cc(N)c1.
What is the InChIKey of 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?
The InChIKey is WUEIUEHLKJVGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2/c1-24(2)10-9-11-25(3)32-13-14-33-31-12-15-35-36(5,6)28(20-26(4)27-21-29(39)23-30(40)22-27)16-18-38(35,8)34(31)17-19-37(32,33)7/h15,21-25,28,31-34H,4,9-14,16-20,39-40H2,1-3,5-8H3.
What are the key properties of 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?
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 has a molecular weight of 544.91 g/mol, XLogP of 10.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144549527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).