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

C137H212N10O5 — CID 160877995

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;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
SMILESCC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(c2ccc(OCc3cc(N)cc(N)c3)cc2)CC1.CCCCCCCC1CCC(c2ccc(Oc3ccc(N)cc3N)cc2)CC1.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1N
InChIInChI=1S/C33H52N2O.C29H42N2O.C26H38N2O.C25H36N2O.C24H44N2O/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;1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-20-8-10-22(11-9-20)23-12-14-26(15-13-23)29-19-21-16-24(27)18-25(28)17-21;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-15-23(16-13-21)28-25-17-14-22(26)18-24(25)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24-19-18-22(25)21-23(24)26/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;14-24H,2-13,30-31H2,1H3;12-18,20,22H,2-11,19,27-28H2,1H3;12-20H,2-11,26-27H2,1H3;18-19,21H,2-17,20,25-26H2,1H3
InChIKeySMQQSYPFCJJWSJ-UHFFFAOYSA-N
MW2079.27 g/mol
LogP38.63
Rot. Bonds52

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;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

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 (PubChem CID 160877995) has the molecular formula C137H212N10O5 and a molecular weight of 2079.27 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;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.

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;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
PubChem CID160877995
Molecular FormulaC137H212N10O5
Molecular Weight2079.27 g/mol
Exact Mass2077.66
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;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
SMILESCC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(c2ccc(OCc3cc(N)cc(N)c3)cc2)CC1.CCCCCCCC1CCC(c2ccc(Oc3ccc(N)cc3N)cc2)CC1.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1N
InChIInChI=1S/C33H52N2O.C29H42N2O.C26H38N2O.C25H36N2O.C24H44N2O/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;1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-20-8-10-22(11-9-20)23-12-14-26(15-13-23)29-19-21-16-24(27)18-25(28)17-21;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-15-23(16-13-21)28-25-17-14-22(26)18-24(25)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24-19-18-22(25)21-23(24)26/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;14-24H,2-13,30-31H2,1H3;12-18,20,22H,2-11,19,27-28H2,1H3;12-20H,2-11,26-27H2,1H3;18-19,21H,2-17,20,25-26H2,1H3
InChIKeySMQQSYPFCJJWSJ-UHFFFAOYSA-N
XLogP38.63
TPSA306.35 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds52
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.27
LogP ≤ 538.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;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 with MolForge

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Related Compounds

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
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-[[(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-[(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
1-O-[(2,4-diaminophenyl)methyl] 5-O-[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] pentanedioate;1-O-[(2,4-diaminophenyl)methyl] 5-O-[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] pentanedioate;1-O-[(3,5-diaminophenyl)methyl] 5-O-[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] pentanedioate;[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] 2-(2,4-diaminophenyl)acetate;[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-(2,4-diaminophenyl)acetate;[4-(4-pentylcyclohexyl)phenyl] 2-(2,4-diaminophenyl)acetate
CID 158384666
[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160862839
3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate
CID 102295030
[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
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
[(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
(4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide
CID 141065756

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;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?
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;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) 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;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.
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;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?
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;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 is CC(C)CCCC(C)C1CCC2C3C=CC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(Oc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCCCC1CCC(c2ccc(OCc3cc(N)cc(N)c3)cc2)CC1.CCCCCCCC1CCC(c2ccc(Oc3ccc(N)cc3N)cc2)CC1.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1N.
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;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?
The InChIKey is SMQQSYPFCJJWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O.C29H42N2O.C26H38N2O.C25H36N2O.C24H44N2O/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;1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-17-27(18-15-25)32-29-19-16-26(30)20-28(29)31;1-2-3-4-5-6-7-20-8-10-22(11-9-20)23-12-14-26(15-13-23)29-19-21-16-24(27)18-25(28)17-21;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-15-23(16-13-21)28-25-17-14-22(26)18-24(25)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24-19-18-22(25)21-23(24)26/h9-11,14,20-23,25-29H,6-8,12-13,15-19,34-35H2,1-5H3;14-24H,2-13,30-31H2,1H3;12-18,20,22H,2-11,19,27-28H2,1H3;12-20H,2-11,26-27H2,1H3;18-19,21H,2-17,20,25-26H2,1H3.
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;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?
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 has a molecular weight of 2079.27 g/mol, XLogP of 38.63, 52 rotatable bonds, 10 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 160877995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).