[(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate

C46H84N4O2 — CID 169146427

About [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate

[(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate (PubChem CID 169146427) has the molecular formula C46H84N4O2 and a molecular weight of 725.20 g/mol. Its IUPAC name is [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate
• PubChem CID: 169146427
• Molecular Formula: C46H84N4O2
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.66
• IUPAC Name: [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate
• SMILES: C=C(CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C1)N(CCCN)CCCCNCCCN
• InChI: InChI=1S/C46H84N4O2/c1-8-37(34(2)3)18-17-35(4)41-21-22-42-40-20-19-38-33-39(23-25-45(38,6)43(40)24-26-46(41,42)7)52-44(51)16-10-9-15-36(5)50(32-14-28-48)31-12-11-29-49-30-13-27-47/h19,34-35,37,39-43,49H,5,8-18,20-33,47-48H2,1-4,6-7H3/t35-,37-,39+,40+,41-,42?,43?,45+,46-/m1/s1
• InChIKey: BPWNGKWKRNKKLM-JQBPTXKZSA-N
• XLogP: 10.02
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.20
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate?

The IUPAC name of [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate (CID 169146427) is [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate.

What is the SMILES notation for [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate?

The canonical SMILES for [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate is C=C(CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C1)N(CCCN)CCCCNCCCN.

What is the InChIKey of [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate?

The InChIKey is BPWNGKWKRNKKLM-JQBPTXKZSA-N. The full InChI is InChI=1S/C46H84N4O2/c1-8-37(34(2)3)18-17-35(4)41-21-22-42-40-20-19-38-33-39(23-25-45(38,6)43(40)24-26-46(41,42)7)52-44(51)16-10-9-15-36(5)50(32-14-28-48)31-12-11-29-49-30-13-27-47/h19,34-35,37,39-43,49H,5,8-18,20-33,47-48H2,1-4,6-7H3/t35-,37-,39+,40+,41-,42?,43?,45+,46-/m1/s1.

What are the key properties of [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate?

[(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate has a molecular weight of 725.20 g/mol, XLogP of 10.02, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]hept-6-enoate is sourced from PubChem (CID 169146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).