[6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate

C170H240N8O16 — CID 160894730

About [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate

[6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate (PubChem CID 160894730) has the molecular formula C170H240N8O16 and a molecular weight of 2651.83 g/mol. Its IUPAC name is [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate.

Molecular Properties

• Compound Name: [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
• PubChem CID: 160894730
• Molecular Formula: C170H240N8O16
• Molecular Weight: 2651.83 g/mol
• Exact Mass: 2649.82
• IUPAC Name: [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
• SMILES: CC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4ccc(N)cc4)C4C(C)(C)C(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4C(C)(C)C(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4ccc(N)cc4)C4CC(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4CC(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/2C44H62N2O4.2C41H58N2O4/c1-27(2)12-8-9-13-28(3)34-18-19-35-33-26-37(49-40(47)29-14-10-16-31(45)24-29)39-42(4,5)38(50-41(48)30-15-11-17-32(46)25-30)21-23-44(39,7)36(33)20-22-43(34,35)6;1-27(2)10-8-9-11-28(3)34-20-21-35-33-26-37(49-40(47)29-12-16-31(45)17-13-29)39-42(4,5)38(50-41(48)30-14-18-32(46)19-15-30)23-25-44(39,7)36(33)22-24-43(34,35)6;1-25(2)9-6-10-26(3)33-15-16-34-32-24-37(47-39(45)28-12-8-14-30(43)22-28)36-23-31(46-38(44)27-11-7-13-29(42)21-27)17-19-41(36,5)35(32)18-20-40(33,34)4;1-25(2)7-6-8-26(3)33-17-18-34-32-24-37(47-39(45)28-11-15-30(43)16-12-28)36-23-31(46-38(44)27-9-13-29(42)14-10-27)19-21-41(36,5)35(32)20-22-40(33,34)4/h10-12,14-17,24-25,28,33-39H,8-9,13,18-23,26,45-46H2,1-7H3;10,12-19,28,33-39H,8-9,11,20-26,45-46H2,1-7H3;7-8,11-14,21-22,25-26,31-37H,6,9-10,15-20,23-24,42-43H2,1-5H3;9-16,25-26,31-37H,6-8,17-24,42-43H2,1-5H3
• InChIKey: SOSJFVCMKFAANJ-UHFFFAOYSA-N
• XLogP: 39.23
• TPSA: 418.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.83
LogP ≤ 5	39.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate?

The IUPAC name of [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate (CID 160894730) is [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate.

What is the SMILES notation for [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate?

The canonical SMILES for [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate is CC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4ccc(N)cc4)C4C(C)(C)C(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4C(C)(C)C(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4ccc(N)cc4)C4CC(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4CC(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C.

What is the InChIKey of [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate?

The InChIKey is SOSJFVCMKFAANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H62N2O4.2C41H58N2O4/c1-27(2)12-8-9-13-28(3)34-18-19-35-33-26-37(49-40(47)29-14-10-16-31(45)24-29)39-42(4,5)38(50-41(48)30-15-11-17-32(46)25-30)21-23-44(39,7)36(33)20-22-43(34,35)6;1-27(2)10-8-9-11-28(3)34-20-21-35-33-26-37(49-40(47)29-12-16-31(45)17-13-29)39-42(4,5)38(50-41(48)30-14-18-32(46)19-15-30)23-25-44(39,7)36(33)22-24-43(34,35)6;1-25(2)9-6-10-26(3)33-15-16-34-32-24-37(47-39(45)28-12-8-14-30(43)22-28)36-23-31(46-38(44)27-11-7-13-29(42)21-27)17-19-41(36,5)35(32)18-20-40(33,34)4;1-25(2)7-6-8-26(3)33-17-18-34-32-24-37(47-39(45)28-11-15-30(43)16-12-28)36-23-31(46-38(44)27-9-13-29(42)14-10-27)19-21-41(36,5)35(32)20-22-40(33,34)4/h10-12,14-17,24-25,28,33-39H,8-9,13,18-23,26,45-46H2,1-7H3;10,12-19,28,33-39H,8-9,11,20-26,45-46H2,1-7H3;7-8,11-14,21-22,25-26,31-37H,6,9-10,15-20,23-24,42-43H2,1-5H3;9-16,25-26,31-37H,6-8,17-24,42-43H2,1-5H3.

What are the key properties of [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate?

[6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate has a molecular weight of 2651.83 g/mol, XLogP of 39.23, 36 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-aminobenzoyl)oxy-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-aminobenzoate;[6-(4-aminobenzoyl)oxy-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-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate is sourced from PubChem (CID 160894730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).