heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate

C62H111NO5 — CID 170790547

About heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate

heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate (PubChem CID 170790547) has the molecular formula C62H111NO5 and a molecular weight of 950.57 g/mol. Its IUPAC name is heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
• PubChem CID: 170790547
• Molecular Formula: C62H111NO5
• Molecular Weight: 950.57 g/mol
• Exact Mass: 949.85
• IUPAC Name: heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)/C=C/C(C)C(C)C)CCC32)C1
• InChI: InChI=1S/C62H111NO5/c1-9-11-13-15-17-22-30-53(31-23-18-16-14-12-10-2)67-59(65)32-24-19-20-26-44-63(46-28-29-47-64)45-27-21-25-33-60(66)68-54-40-42-61(7)52(48-54)36-37-55-57-39-38-56(62(57,8)43-41-58(55)61)51(6)35-34-50(5)49(3)4/h34-36,49-51,53-58,64H,9-33,37-48H2,1-8H3/b35-34+
• InChIKey: SGJHJCHVJXORJS-XAHDOWKMSA-N
• XLogP: 16.96
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.57
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	1
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 heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?

The IUPAC name of heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate (CID 170790547) is heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate.

What is the SMILES notation for heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?

The canonical SMILES for heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)/C=C/C(C)C(C)C)CCC32)C1.

What is the InChIKey of heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?

The InChIKey is SGJHJCHVJXORJS-XAHDOWKMSA-N. The full InChI is InChI=1S/C62H111NO5/c1-9-11-13-15-17-22-30-53(31-23-18-16-14-12-10-2)67-59(65)32-24-19-20-26-44-63(46-28-29-47-64)45-27-21-25-33-60(66)68-54-40-42-61(7)52(48-54)36-37-55-57-39-38-56(62(57,8)43-41-58(55)61)51(6)35-34-50(5)49(3)4/h34-36,49-51,53-58,64H,9-33,37-48H2,1-8H3/b35-34+.

What are the key properties of heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate?

heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate has a molecular weight of 950.57 g/mol, XLogP of 16.96, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate is sourced from PubChem (CID 170790547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).