4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine

C41H70N4O — CID 145148493

IUPAC4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine
SMILESC=C/C(N)=C\C(C)N.CC.CC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C
InChIInChI=1S/C33H52N2O.C6H12N2.C2H6/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;1-3-6(8)4-5(2)7;1-2/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;3-5H,1,7-8H2,2H3;1-2H3/b;6-4+;
InChIKeyLSXQLKGANKPHMP-HWWUXOKASA-N
MW635.04 g/mol
LogP9.88
Rot. Bonds9

About 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine

4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine (PubChem CID 145148493) has the molecular formula C41H70N4O and a molecular weight of 635.04 g/mol. Its IUPAC name is 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine.

Molecular Properties

Compound Name4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine
PubChem CID145148493
Molecular FormulaC41H70N4O
Molecular Weight635.04 g/mol
Exact Mass634.55
IUPAC Name4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine
SMILESC=C/C(N)=C\C(C)N.CC.CC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C
InChIInChI=1S/C33H52N2O.C6H12N2.C2H6/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;1-3-6(8)4-5(2)7;1-2/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;3-5H,1,7-8H2,2H3;1-2H3/b;6-4+;
InChIKeyLSXQLKGANKPHMP-HWWUXOKASA-N
XLogP9.88
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine with MolForge

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Related Compounds

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-[[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
(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
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
4-[[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]benzene-1,3-diamine;4-[4-(4-heptylcyclohexyl)phenoxy]benzene-1,3-diamine;5-[[4-(4-heptylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine;4-octadecoxybenzene-1,3-diamine;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160877995
4-[(17-ethyl-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]benzene-1,3-diamine
CID 163917929
[(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-[[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
[(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
(3S,8S,9S,10R,13R,14S,17R)-1-(2,4-diaminophenoxy)-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]phenanthren-3-ol
CID 141250392
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
4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine
CID 142396916

Frequently Asked Questions

What is the IUPAC name of 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine?
The IUPAC name of 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine (CID 145148493) is 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine.
What is the SMILES notation for 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine?
The canonical SMILES for 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine is C=C/C(N)=C\C(C)N.CC.CC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.
What is the InChIKey of 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine?
The InChIKey is LSXQLKGANKPHMP-HWWUXOKASA-N. The full InChI is InChI=1S/C33H52N2O.C6H12N2.C2H6/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;1-3-6(8)4-5(2)7;1-2/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;3-5H,1,7-8H2,2H3;1-2H3/b;6-4+;.
What are the key properties of 4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine?
4-[[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]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine has a molecular weight of 635.04 g/mol, XLogP of 9.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine is sourced from PubChem (CID 145148493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).