[(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate

C47H78N2O5 — CID 177220166

About [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate

[(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate (PubChem CID 177220166) has the molecular formula C47H78N2O5 and a molecular weight of 751.15 g/mol. Its IUPAC name is [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate
• PubChem CID: 177220166
• Molecular Formula: C47H78N2O5
• Molecular Weight: 751.15 g/mol
• Exact Mass: 750.59
• IUPAC Name: [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate
• SMILES: CCCCC/C=C/COC(=O)CCN(CCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)CCCC(C)C)C1)C(=O)CCCN(C)C
• InChI: InChI=1S/C47H78N2O5/c1-9-10-11-12-13-14-33-53-44(51)26-31-49(43(50)19-16-30-48(7)8)32-27-45(52)54-38-24-28-46(5)37(34-38)20-21-39-41-23-22-40(36(4)18-15-17-35(2)3)47(41,6)29-25-42(39)46/h13-14,20-21,35-36,38,40-42H,9-12,15-19,22-34H2,1-8H3/b14-13+
• InChIKey: FONHBSHWYWDNEG-BUHFOSPRSA-N
• XLogP: 10.49
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.15
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
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 [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate?

The IUPAC name of [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate (CID 177220166) is [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate.

What is the SMILES notation for [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate?

The canonical SMILES for [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate is CCCCC/C=C/COC(=O)CCN(CCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)CCCC(C)C)C1)C(=O)CCCN(C)C.

What is the InChIKey of [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate?

The InChIKey is FONHBSHWYWDNEG-BUHFOSPRSA-N. The full InChI is InChI=1S/C47H78N2O5/c1-9-10-11-12-13-14-33-53-44(51)26-31-49(43(50)19-16-30-48(7)8)32-27-45(52)54-38-24-28-46(5)37(34-38)20-21-39-41-23-22-40(36(4)18-15-17-35(2)3)47(41,6)29-25-42(39)46/h13-14,20-21,35-36,38,40-42H,9-12,15-19,22-34H2,1-8H3/b14-13+.

What are the key properties of [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate?

[(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate has a molecular weight of 751.15 g/mol, XLogP of 10.49, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-oct-2-enyl] 3-[4-(dimethylamino)butanoyl-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 177220166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).