1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate

C56H94NO11P — CID 123757628

About 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate

1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate (PubChem CID 123757628) has the molecular formula C56H94NO11P and a molecular weight of 988.34 g/mol. Its IUPAC name is 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate
• PubChem CID: 123757628
• Molecular Formula: C56H94NO11P
• Molecular Weight: 988.34 g/mol
• Exact Mass: 987.66
• IUPAC Name: 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate
• SMILES: CCCCCCCCCCCCCCCCCOC1CC1(COPOCCN(C)C)OC(=O)CCCCCCCC(=O)OCC(=O)C1(O)CCC2C3(C)CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C56H94NO11P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36-64-48-40-55(48,42-67-69-66-37-35-57(5)6)68-50(62)28-25-22-20-21-24-27-49(61)65-41-47(60)56(63)34-31-46-53(3)32-29-43-38-44(58)30-33-52(43,2)51(53)45(59)39-54(46,56)4/h30,33,38,45-46,48,51,59,63,69H,7-29,31-32,34-37,39-42H2,1-6H3
• InChIKey: LMSICTHIVDSCHX-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.34
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate?

The IUPAC name of 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate (CID 123757628) is 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate.

What is the SMILES notation for 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate?

The canonical SMILES for 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate is CCCCCCCCCCCCCCCCCOC1CC1(COPOCCN(C)C)OC(=O)CCCCCCCC(=O)OCC(=O)C1(O)CCC2C3(C)CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate?

The InChIKey is LMSICTHIVDSCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94NO11P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36-64-48-40-55(48,42-67-69-66-37-35-57(5)6)68-50(62)28-25-22-20-21-24-27-49(61)65-41-47(60)56(63)34-31-46-53(3)32-29-43-38-44(58)30-33-52(43,2)51(53)45(59)39-54(46,56)4/h30,33,38,45-46,48,51,59,63,69H,7-29,31-32,34-37,39-42H2,1-6H3.

What are the key properties of 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate?

1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate has a molecular weight of 988.34 g/mol, XLogP of 11.27, 36 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-O-[1-[2-(dimethylamino)ethoxyphosphanyloxymethyl]-2-heptadecoxycyclopropyl] nonanedioate is sourced from PubChem (CID 123757628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).