1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C65H103FO11 — CID 129292319

About 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 129292319) has the molecular formula C65H103FO11 and a molecular weight of 1079.53 g/mol. Its IUPAC name is 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 129292319
• Molecular Formula: C65H103FO11
• Molecular Weight: 1079.53 g/mol
• Exact Mass: 1078.75
• IUPAC Name: 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H103FO11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58(70)74-47-53(77-61(73)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)48-75-59(71)40-41-60(72)76-49-56(68)62-50(3)44-55-54-39-38-51-45-52(67)42-43-64(51,5)65(54,66)57(69)46-63(55,62)4/h20-23,42-43,45,50,53-55,57,62,69H,6-19,24-41,44,46-49H2,1-5H3/b22-20-,23-21-/t50-,53?,54?,55?,57?,62?,63?,64?,65+/m1/s1
• InChIKey: ZJPAAGSHZGYBHC-UXIUWHDWSA-N
• XLogP: 15.19
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.53
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 129292319) is 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The InChIKey is ZJPAAGSHZGYBHC-UXIUWHDWSA-N. The full InChI is InChI=1S/C65H103FO11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58(70)74-47-53(77-61(73)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)48-75-59(71)40-41-60(72)76-49-56(68)62-50(3)44-55-54-39-38-51-45-52(67)42-43-64(51,5)65(54,66)57(69)46-63(55,62)4/h20-23,42-43,45,50,53-55,57,62,69H,6-19,24-41,44,46-49H2,1-5H3/b22-20-,23-21-/t50-,53?,54?,55?,57?,62?,63?,64?,65+/m1/s1.

What are the key properties of 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 1079.53 g/mol, XLogP of 15.19, 41 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 129292319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).