6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate

C62H108N2O5 — CID 177220202

About 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate

6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate (PubChem CID 177220202) has the molecular formula C62H108N2O5 and a molecular weight of 961.55 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate
• PubChem CID: 177220202
• Molecular Formula: C62H108N2O5
• Molecular Weight: 961.55 g/mol
• Exact Mass: 960.83
• IUPAC Name: 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCN(C)C)C(=O)CCCCCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
• InChI: InChI=1S/C62H108N2O5/c1-11-13-15-17-18-23-30-51(29-22-16-14-12-2)60(67)68-46-27-20-19-26-44-64(45-28-43-63(9)10)58(65)31-24-21-25-32-59(66)69-53-39-41-61(7)52(47-53)35-36-54-56-38-37-55(62(56,8)42-40-57(54)61)50(6)34-33-49(5)48(3)4/h33-36,48-51,53,55-57H,11-32,37-47H2,1-10H3/b34-33+
• InChIKey: MRLZNFXBFWCLHA-JEIPZWNWSA-N
• XLogP: 16.05
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.55
LogP ≤ 5	16.05
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 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate?

The IUPAC name of 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate (CID 177220202) is 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate.

What is the SMILES notation for 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate?

The canonical SMILES for 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCN(C)C)C(=O)CCCCCC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1.

What is the InChIKey of 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate?

The InChIKey is MRLZNFXBFWCLHA-JEIPZWNWSA-N. The full InChI is InChI=1S/C62H108N2O5/c1-11-13-15-17-18-23-30-51(29-22-16-14-12-2)60(67)68-46-27-20-19-26-44-64(45-28-43-63(9)10)58(65)31-24-21-25-32-59(66)69-53-39-41-61(7)52(47-53)35-36-54-56-38-37-55(62(56,8)42-40-57(54)61)50(6)34-33-49(5)48(3)4/h33-36,48-51,53,55-57H,11-32,37-47H2,1-10H3/b34-33+.

What are the key properties of 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate?

6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 961.55 g/mol, XLogP of 16.05, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)propyl-[7-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 177220202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).