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

C63H114N2O4 — CID 170790507

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

heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate (PubChem CID 170790507) has the molecular formula C63H114N2O4 and a molecular weight of 963.61 g/mol. Its IUPAC name is heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate
• PubChem CID: 170790507
• Molecular Formula: C63H114N2O4
• Molecular Weight: 963.61 g/mol
• Exact Mass: 962.88
• IUPAC Name: heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate
• SMILES: C/C=C(\CCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCCCN(CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C63H114N2O4/c1-11-14-16-18-20-25-31-54(32-26-21-19-17-15-12-2)68-60(66)33-27-22-23-29-45-65(48-47-64(9)10)46-30-24-28-34-61(67)69-55-41-43-62(7)53(49-55)37-38-56-58-40-39-57(63(58,8)44-42-59(56)62)51(6)35-36-52(13-3)50(4)5/h13,37,50-51,54-59H,11-12,14-36,38-49H2,1-10H3/b52-13+
• InChIKey: YXSZYJWOQADVLF-DDFUDFMBSA-N
• XLogP: 17.28
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.61
LogP ≤ 5	17.28
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 heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate?

The IUPAC name of heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate (CID 170790507) is heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate.

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

The canonical SMILES for heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate is C/C=C(\CCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCCCN(CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C)CCC4(C)C3CCC12C)C(C)C.

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

The InChIKey is YXSZYJWOQADVLF-DDFUDFMBSA-N. The full InChI is InChI=1S/C63H114N2O4/c1-11-14-16-18-20-25-31-54(32-26-21-19-17-15-12-2)68-60(66)33-27-22-23-29-45-65(48-47-64(9)10)46-30-24-28-34-61(67)69-55-41-43-62(7)53(49-55)37-38-56-58-40-39-57(63(58,8)44-42-59(56)62)51(6)35-36-52(13-3)50(4)5/h13,37,50-51,54-59H,11-12,14-36,38-49H2,1-10H3/b52-13+.

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

heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate has a molecular weight of 963.61 g/mol, XLogP of 17.28, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate is sourced from PubChem (CID 170790507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).