[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

C108H168N6O6 — CID 158513852

About [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

[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 (PubChem CID 158513852) has the molecular formula C108H168N6O6 and a molecular weight of 1646.57 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 158513852
• Molecular Formula: C108H168N6O6
• Molecular Weight: 1646.57 g/mol
• Exact Mass: 1645.30
• IUPAC Name: [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
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5cc(N)cc(N)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C37H58N2O2.C36H56N2O2.C35H54N2O2/c1-24(2)8-6-9-25(3)32-14-15-33-31-13-12-27-22-30(16-18-36(27,4)34(31)17-19-37(32,33)5)41-35(40)11-7-10-26-20-28(38)23-29(39)21-26;1-23(2)7-6-8-24(3)31-12-13-32-30-11-10-26-21-29(15-17-35(26,4)33(30)16-18-36(31,32)5)40-34(39)14-9-25-19-27(37)22-28(38)20-25;1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-20-28(13-15-34(25,4)32(29)14-16-35(30,31)5)39-33(38)19-24-17-26(36)21-27(37)18-24/h12,20-21,23-25,30-34H,6-11,13-19,22,38-39H2,1-5H3;10,19-20,22-24,29-33H,6-9,11-18,21,37-38H2,1-5H3;9,17-18,21-23,28-32H,6-8,10-16,19-20,36-37H2,1-5H3
• InChIKey: HLJRVZIVMNAHJP-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 235.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.57
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5cc(N)cc(N)c5)CCC4(C)C3CCC12C.

What is the InChIKey of [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?

The InChIKey is HLJRVZIVMNAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O2.C36H56N2O2.C35H54N2O2/c1-24(2)8-6-9-25(3)32-14-15-33-31-13-12-27-22-30(16-18-36(27,4)34(31)17-19-37(32,33)5)41-35(40)11-7-10-26-20-28(38)23-29(39)21-26;1-23(2)7-6-8-24(3)31-12-13-32-30-11-10-26-21-29(15-17-35(26,4)33(30)16-18-36(31,32)5)40-34(39)14-9-25-19-27(37)22-28(38)20-25;1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-20-28(13-15-34(25,4)32(29)14-16-35(30,31)5)39-33(38)19-24-17-26(36)21-27(37)18-24/h12,20-21,23-25,30-34H,6-11,13-19,22,38-39H2,1-5H3;10,19-20,22-24,29-33H,6-9,11-18,21,37-38H2,1-5H3;9,17-18,21-23,28-32H,6-8,10-16,19-20,36-37H2,1-5H3.

What are the key properties of [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?

[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 has a molecular weight of 1646.57 g/mol, XLogP of 26.21, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 158513852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).