[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate

C42H75N7O3S2 — CID 58435813

About [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate (PubChem CID 58435813) has the molecular formula C42H75N7O3S2 and a molecular weight of 790.24 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate
• PubChem CID: 58435813
• Molecular Formula: C42H75N7O3S2
• Molecular Weight: 790.24 g/mol
• Exact Mass: 789.54
• IUPAC Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate
• SMILES: C/C(N)=N\CCCN(CCCN=C(N)N)C(=O)CCCSSCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C42H75N7O3S2/c1-30(2)11-6-7-12-32-15-17-36-35-16-14-33-29-34(18-20-42(33,5)37(35)19-21-41(32,36)4)52-40(51)48-24-28-54-53-27-8-13-38(50)49(25-9-22-46-31(3)43)26-10-23-47-39(44)45/h14,30,32,34-37H,6-13,15-29H2,1-5H3,(H2,43,46)(H,48,51)(H4,44,45,47)
• InChIKey: VSBDASRJZLKWIG-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 161.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.24
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate?

The IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate (CID 58435813) is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate.

What is the SMILES notation for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate?

The canonical SMILES for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate is C/C(N)=N\CCCN(CCCN=C(N)N)C(=O)CCCSSCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate?

The InChIKey is VSBDASRJZLKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N7O3S2/c1-30(2)11-6-7-12-32-15-17-36-35-16-14-33-29-34(18-20-42(33,5)37(35)19-21-41(32,36)4)52-40(51)48-24-28-54-53-27-8-13-38(50)49(25-9-22-46-31(3)43)26-10-23-47-39(44)45/h14,30,32,34-37H,6-13,15-29H2,1-5H3,(H2,43,46)(H,48,51)(H4,44,45,47).

What are the key properties of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate?

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate has a molecular weight of 790.24 g/mol, XLogP of 8.30, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[3-(1-aminoethylideneamino)propyl-[3-(diaminomethylideneamino)propyl]amino]-4-oxobutyl]disulfanyl]ethyl]carbamate is sourced from PubChem (CID 58435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).