[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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen

C117H190N6O6 — CID 176525940

About [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen

[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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen (PubChem CID 176525940) has the molecular formula C117H190N6O6 and a molecular weight of 1776.84 g/mol. Its IUPAC name is [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen.

Molecular Properties

• Compound Name: [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen
• PubChem CID: 176525940
• Molecular Formula: C117H190N6O6
• Molecular Weight: 1776.84 g/mol
• Exact Mass: 1775.47
• IUPAC Name: [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen
• SMILES: C=C=C=C(C(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)c1ccc(N)cc1N.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCc5ccc(N)cc5N)CCC4(C)C3CCC12C.[H][H].[H][H]
• InChI: InChI=1S/C40H66N2O2.C39H64N2O2.C38H56N2O2.2H2/c1-27(2)11-10-12-28(3)34-19-20-35-33-18-16-30-25-32(21-23-39(30,4)36(33)22-24-40(34,35)5)44-38(43)14-9-7-6-8-13-29-15-17-31(41)26-37(29)42;1-26(2)10-9-11-27(3)33-18-19-34-32-17-15-29-24-31(20-22-38(29,4)35(32)21-23-39(33,34)5)43-37(42)13-8-6-7-12-28-14-16-30(40)25-36(28)41;1-7-9-30(29-15-13-27(39)23-35(29)40)36(41)42-28-18-20-37(5)26(22-28)12-14-31-33-17-16-32(25(4)11-8-10-24(2)3)38(33,6)21-19-34(31)37;;/h15,17,26-28,30,32-36H,6-14,16,18-25,41-42H2,1-5H3;14,16,25-27,29,31-35H,6-13,15,17-24,40-41H2,1-5H3;13,15,23-26,28,31-34H,1,8,10-12,14,16-22,39-40H2,2-6H3;2*1H
• InChIKey: LUJWRMWULJUUMJ-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 235.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.84
LogP ≤ 5	30.06
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen?

The IUPAC name of [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen (CID 176525940) is [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen.

What is the SMILES notation for [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen?

The canonical SMILES for [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen is C=C=C=C(C(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)c1ccc(N)cc1N.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCc5ccc(N)cc5N)CCC4(C)C3CCC12C.[H][H].[H][H].

What is the InChIKey of [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen?

The InChIKey is LUJWRMWULJUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N2O2.C39H64N2O2.C38H56N2O2.2H2/c1-27(2)11-10-12-28(3)34-19-20-35-33-18-16-30-25-32(21-23-39(30,4)36(33)22-24-40(34,35)5)44-38(43)14-9-7-6-8-13-29-15-17-31(41)26-37(29)42;1-26(2)10-9-11-27(3)33-18-19-34-32-17-15-29-24-31(20-22-38(29,4)35(32)21-23-39(33,34)5)43-37(42)13-8-6-7-12-28-14-16-30(40)25-36(28)41;1-7-9-30(29-15-13-27(39)23-35(29)40)36(41)42-28-18-20-37(5)26(22-28)12-14-31-33-17-16-32(25(4)11-8-10-24(2)3)38(33,6)21-19-34(31)37;;/h15,17,26-28,30,32-36H,6-14,16,18-25,41-42H2,1-5H3;14,16,25-27,29,31-35H,6-13,15,17-24,40-41H2,1-5H3;13,15,23-26,28,31-34H,1,8,10-12,14,16-22,39-40H2,2-6H3;2*1H.

What are the key properties of [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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen?

[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] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen has a molecular weight of 1776.84 g/mol, XLogP of 30.06, 33 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)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-(2,4-diaminophenyl)heptanoate;[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] 6-(2,4-diaminophenyl)hexanoate;[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)penta-2,3,4-trienoate;molecular hydrogen is sourced from PubChem (CID 176525940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).