[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-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate

C47H76N8O3 — CID 91308917

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate

[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-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate (PubChem CID 91308917) has the molecular formula C47H76N8O3 and a molecular weight of 801.18 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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate.

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate
• PubChem CID: 91308917
• Molecular Formula: C47H76N8O3
• Molecular Weight: 801.18 g/mol
• Exact Mass: 800.60
• 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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate
• SMILES: C/C(N)=N\CCCN(CCCN=C(N)N)C(=O)NCC/N=C/c1ccc(C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
• InChI: InChI=1S/C47H76N8O3/c1-32(2)10-7-11-33(3)40-18-19-41-39-17-16-37-30-38(20-22-46(37,5)42(39)21-23-47(40,41)6)58-43(56)36-14-12-35(13-15-36)31-51-26-27-54-45(57)55(28-8-24-52-34(4)48)29-9-25-53-44(49)50/h12-16,31-33,38-42H,7-11,17-30H2,1-6H3,(H2,48,52)(H,54,57)(H4,49,50,53)/b51-31+
• InChIKey: NYTFAUYSECUREW-JIOUXNSYSA-N
• XLogP: 8.11
• TPSA: 173.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.18
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate?

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate (CID 91308917) 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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate.

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate?

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate is C/C(N)=N\CCCN(CCCN=C(N)N)C(=O)NCC/N=C/c1ccc(C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate?

The InChIKey is NYTFAUYSECUREW-JIOUXNSYSA-N. The full InChI is InChI=1S/C47H76N8O3/c1-32(2)10-7-11-33(3)40-18-19-41-39-17-16-37-30-38(20-22-46(37,5)42(39)21-23-47(40,41)6)58-43(56)36-14-12-35(13-15-36)31-51-26-27-54-45(57)55(28-8-24-52-34(4)48)29-9-25-53-44(49)50/h12-16,31-33,38-42H,7-11,17-30H2,1-6H3,(H2,48,52)(H,54,57)(H4,49,50,53)/b51-31+.

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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate?

[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-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate has a molecular weight of 801.18 g/mol, XLogP of 8.11, 19 rotatable bonds, 4 hydrogen bond donors, and 6 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] 4-[2-[[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]carbamoyl]amino]ethyliminomethyl]benzoate is sourced from PubChem (CID 91308917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).