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

C208H318N12O18 — CID 158384666

IUPAC1-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(OC(=O)Cc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCC1CCC(c2ccc(OC(=O)Cc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C39H62N2O4.C39H60N2O4.C39H62N2O4.C35H56N2O2.C31H44N2O2.C25H34N2O2/c2*1-25(2)8-6-9-26(3)32-16-17-33-31-15-13-28-22-30(18-20-38(28,4)34(31)19-21-39(32,33)5)45-37(43)11-7-10-36(42)44-24-27-12-14-29(40)23-35(27)41;1-25(2)8-6-9-26(3)33-14-15-34-32-13-12-28-22-31(16-18-38(28,4)35(32)17-19-39(33,34)5)45-37(43)11-7-10-36(42)44-24-27-20-29(40)23-30(41)21-27;1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-25-20-27(15-17-34(25,4)31(28)16-18-35(29,30)5)39-33(38)19-24-9-11-26(36)21-32(24)37;1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-15-18-29(19-16-26)35-31(34)20-27-14-17-28(32)21-30(27)33;1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)29-25(28)16-21-10-13-22(26)17-24(21)27/h12,14,23,25-26,28,30-34H,6-11,13,15-22,24,40-41H2,1-5H3;12-14,23,25-26,30-34H,6-11,15-22,24,40-41H2,1-5H3;20-21,23,25-26,28,31-35H,6-19,22,24,40-41H2,1-5H3;9,11,21-23,25,27-31H,6-8,10,12-20,36-37H2,1-5H3;14-19,21-25H,2-13,20,32-33H2,1H3;10-15,17-19H,2-9,16,26-27H2,1H3
InChIKeyGWFLBPKDNZLKNP-UHFFFAOYSA-N
MW3274.90 g/mol
LogP49.15
Rot. Bonds61

About 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

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 (PubChem CID 158384666) has the molecular formula C208H318N12O18 and a molecular weight of 3274.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158384666
Molecular FormulaC208H318N12O18
Molecular Weight3274.90 g/mol
Exact Mass3272.43
IUPAC Name1-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(OC(=O)Cc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCC1CCC(c2ccc(OC(=O)Cc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C39H62N2O4.C39H60N2O4.C39H62N2O4.C35H56N2O2.C31H44N2O2.C25H34N2O2/c2*1-25(2)8-6-9-26(3)32-16-17-33-31-15-13-28-22-30(18-20-38(28,4)34(31)19-21-39(32,33)5)45-37(43)11-7-10-36(42)44-24-27-12-14-29(40)23-35(27)41;1-25(2)8-6-9-26(3)33-14-15-34-32-13-12-28-22-31(16-18-38(28,4)35(32)17-19-39(33,34)5)45-37(43)11-7-10-36(42)44-24-27-20-29(40)23-30(41)21-27;1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-25-20-27(15-17-34(25,4)31(28)16-18-35(29,30)5)39-33(38)19-24-9-11-26(36)21-32(24)37;1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-15-18-29(19-16-26)35-31(34)20-27-14-17-28(32)21-30(27)33;1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)29-25(28)16-21-10-13-22(26)17-24(21)27/h12,14,23,25-26,28,30-34H,6-11,13,15-22,24,40-41H2,1-5H3;12-14,23,25-26,30-34H,6-11,15-22,24,40-41H2,1-5H3;20-21,23,25-26,28,31-35H,6-19,22,24,40-41H2,1-5H3;9,11,21-23,25,27-31H,6-8,10,12-20,36-37H2,1-5H3;14-19,21-25H,2-13,20,32-33H2,1H3;10-15,17-19H,2-9,16,26-27H2,1H3
InChIKeyGWFLBPKDNZLKNP-UHFFFAOYSA-N
XLogP49.15
TPSA548.94 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds61
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003274.90
LogP ≤ 549.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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;[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-(2,4-diaminophenyl)butanoate;[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] 3-(2,4-diaminophenyl)propanoate
CID 160520764
[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] 2-(3,5-diaminophenyl)acetate;[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] 4-(3,5-diaminophenyl)butanoate;[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-(3,5-diaminophenyl)propanoate
CID 158513852
[(10R,13R,17R)-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-yl] nonanoate
CID 54423496
[(3S,8R,9R,10R,13S,14R,17S)-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-yl] tetradecanoate
CID 124897774
[(3R,8S,9S,10S,13S,14S)-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-yl] hexanoate
CID 56846365
[(3S,8S,9S,10R,13R,14S,17R)-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-yl] nonadecanoate
CID 14274981
[(3S,8S,9S,10R,13R,14S,17S)-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-yl] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,17R)-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-yl] dodecanoate
CID 125128063
[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] octadecanoate
CID 5013207
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 124919231
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
5-O-[3,5-bis(trifluoromethyl)phenyl] 1-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
CID 24899261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCC(=O)OCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)Cc5ccc(N)cc5N)CCC4(C)C3CCC12C.CCCCCC1CCC(C2CCC(c3ccc(OC(=O)Cc4ccc(N)cc4N)cc3)CC2)CC1.CCCCCC1CCC(c2ccc(OC(=O)Cc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is GWFLBPKDNZLKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N2O4.C39H60N2O4.C39H62N2O4.C35H56N2O2.C31H44N2O2.C25H34N2O2/c2*1-25(2)8-6-9-26(3)32-16-17-33-31-15-13-28-22-30(18-20-38(28,4)34(31)19-21-39(32,33)5)45-37(43)11-7-10-36(42)44-24-27-12-14-29(40)23-35(27)41;1-25(2)8-6-9-26(3)33-14-15-34-32-13-12-28-22-31(16-18-38(28,4)35(32)17-19-39(33,34)5)45-37(43)11-7-10-36(42)44-24-27-20-29(40)23-30(41)21-27;1-22(2)7-6-8-23(3)29-13-14-30-28-12-10-25-20-27(15-17-34(25,4)31(28)16-18-35(29,30)5)39-33(38)19-24-9-11-26(36)21-32(24)37;1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-15-18-29(19-16-26)35-31(34)20-27-14-17-28(32)21-30(27)33;1-2-3-4-5-18-6-8-19(9-7-18)20-11-14-23(15-12-20)29-25(28)16-21-10-13-22(26)17-24(21)27/h12,14,23,25-26,28,30-34H,6-11,13,15-22,24,40-41H2,1-5H3;12-14,23,25-26,30-34H,6-11,15-22,24,40-41H2,1-5H3;20-21,23,25-26,28,31-35H,6-19,22,24,40-41H2,1-5H3;9,11,21-23,25,27-31H,6-8,10,12-20,36-37H2,1-5H3;14-19,21-25H,2-13,20,32-33H2,1H3;10-15,17-19H,2-9,16,26-27H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 3274.90 g/mol, XLogP of 49.15, 61 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158384666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).