[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate

C43H78N4O3 — CID 169146396

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate (PubChem CID 169146396) has the molecular formula C43H78N4O3 and a molecular weight of 699.12 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate
• PubChem CID: 169146396
• Molecular Formula: C43H78N4O3
• Molecular Weight: 699.12 g/mol
• Exact Mass: 698.61
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCNCCC(C)N)CCC(C)N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H78N4O3/c1-30(2)11-10-12-31(3)37-15-16-38-36-14-13-34-29-35(19-23-42(34,6)39(36)20-24-43(37,38)7)50-41(49)18-17-40(48)47(28-22-33(5)45)27-9-8-25-46-26-21-32(4)44/h13,30-33,35-39,46H,8-12,14-29,44-45H2,1-7H3/t31-,32?,33?,35+,36+,37-,38+,39+,42+,43-/m1/s1
• InChIKey: JCGQDNGHOHGWGS-JBRYHWQPSA-N
• XLogP: 8.39
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.12
LogP ≤ 5	8.39
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,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate (CID 169146396) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate.

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

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)N(CCCCNCCC(C)N)CCC(C)N)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is JCGQDNGHOHGWGS-JBRYHWQPSA-N. The full InChI is InChI=1S/C43H78N4O3/c1-30(2)11-10-12-31(3)37-15-16-38-36-14-13-34-29-35(19-23-42(34,6)39(36)20-24-43(37,38)7)50-41(49)18-17-40(48)47(28-22-33(5)45)27-9-8-25-46-26-21-32(4)44/h13,30-33,35-39,46H,8-12,14-29,44-45H2,1-7H3/t31-,32?,33?,35+,36+,37-,38+,39+,42+,43-/m1/s1.

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

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate has a molecular weight of 699.12 g/mol, XLogP of 8.39, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 169146396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).