[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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate

C43H77N7O3S — CID 91536334

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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate (PubChem CID 91536334) has the molecular formula C43H77N7O3S and a molecular weight of 772.20 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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate
• PubChem CID: 91536334
• Molecular Formula: C43H77N7O3S
• Molecular Weight: 772.20 g/mol
• Exact Mass: 771.58
• 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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate
• SMILES: CC(C)=NCCCN(CCCN=C(N)N)C(=O)C(N)CSCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C43H77N7O3S/c1-30(2)12-7-8-13-32-15-17-36-35-16-14-33-28-34(18-20-43(33,6)37(35)19-21-42(32,36)5)53-41(52)49-24-11-27-54-29-38(44)39(51)50(25-9-22-47-31(3)4)26-10-23-48-40(45)46/h14,30,32,34-38H,7-13,15-29,44H2,1-6H3,(H,49,52)(H4,45,46,48)
• InChIKey: JTTGIJJGARWUCT-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 161.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.20
LogP ≤ 5	7.69
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': '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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate (CID 91536334) 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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate is CC(C)=NCCCN(CCCN=C(N)N)C(=O)C(N)CSCCCNC(=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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate?

The InChIKey is JTTGIJJGARWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N7O3S/c1-30(2)12-7-8-13-32-15-17-36-35-16-14-33-28-34(18-20-43(33,6)37(35)19-21-42(32,36)5)53-41(52)49-24-11-27-54-29-38(44)39(51)50(25-9-22-47-31(3)4)26-10-23-48-40(45)46/h14,30,32,34-38H,7-13,15-29,44H2,1-6H3,(H,49,52)(H4,45,46,48).

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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate has a molecular weight of 772.20 g/mol, XLogP of 7.69, 21 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-[3-[2-amino-3-[3-(diaminomethylideneamino)propyl-[3-(propan-2-ylideneamino)propyl]amino]-3-oxopropyl]sulfanylpropyl]carbamate is sourced from PubChem (CID 91536334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).