[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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate

C46H74N8O3S — CID 46234830

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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate (PubChem CID 46234830) has the molecular formula C46H74N8O3S and a molecular weight of 819.22 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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate
• PubChem CID: 46234830
• Molecular Formula: C46H74N8O3S
• Molecular Weight: 819.22 g/mol
• Exact Mass: 818.56
• 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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(/C=N/C(CS)C(=O)N(CCCN=C(N)N)CCCN=C(N)N)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C46H74N8O3S/c1-30(2)9-6-10-31(3)37-17-18-38-36-16-15-34-27-35(19-21-45(34,4)39(36)20-22-46(37,38)5)57-42(56)33-13-11-32(12-14-33)28-53-40(29-58)41(55)54(25-7-23-51-43(47)48)26-8-24-52-44(49)50/h11-15,28,30-31,35-40,58H,6-10,16-27,29H2,1-5H3,(H4,47,48,51)(H4,49,50,52)/b53-28+
• InChIKey: MYMOMTRUEGPOBB-VCQVTPSWSA-N
• XLogP: 7.13
• TPSA: 187.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.22
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'thiol_2', '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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate (CID 46234830) 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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(/C=N/C(CS)C(=O)N(CCCN=C(N)N)CCCN=C(N)N)cc5)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] 4-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate?

The InChIKey is MYMOMTRUEGPOBB-VCQVTPSWSA-N. The full InChI is InChI=1S/C46H74N8O3S/c1-30(2)9-6-10-31(3)37-17-18-38-36-16-15-34-27-35(19-21-45(34,4)39(36)20-22-46(37,38)5)57-42(56)33-13-11-32(12-14-33)28-53-40(29-58)41(55)54(25-7-23-51-43(47)48)26-8-24-52-44(49)50/h11-15,28,30-31,35-40,58H,6-10,16-27,29H2,1-5H3,(H4,47,48,51)(H4,49,50,52)/b53-28+.

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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate has a molecular weight of 819.22 g/mol, XLogP of 7.13, 19 rotatable bonds, 5 hydrogen bond donors, and 7 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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate is sourced from PubChem (CID 46234830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).