1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C65H99FO12 — CID 138646284

About 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 138646284) has the molecular formula C65H99FO12 and a molecular weight of 1091.49 g/mol. Its IUPAC name is 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 138646284
• Molecular Formula: C65H99FO12
• Molecular Weight: 1091.49 g/mol
• Exact Mass: 1090.71
• IUPAC Name: 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H99FO12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58(70)75-47-53(78-61(73)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)48-76-59(71)40-41-60(72)77-49-57(69)65(74)50(3)44-55-54-39-38-51-45-52(67)42-43-62(51,4)64(54,66)56(68)46-63(55,65)5/h14-17,20-23,42-43,45,50,53-56,68,74H,6-13,18-19,24-41,44,46-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t50-,53?,54+,55+,56+,62+,63+,64+,65+/m1/s1
• InChIKey: AEDDADJVCGKHML-SEZCTUAISA-N
• XLogP: 13.85
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.49
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 138646284) is 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The InChIKey is AEDDADJVCGKHML-SEZCTUAISA-N. The full InChI is InChI=1S/C65H99FO12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-58(70)75-47-53(78-61(73)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)48-76-59(71)40-41-60(72)77-49-57(69)65(74)50(3)44-55-54-39-38-51-45-52(67)42-43-62(51,4)64(54,66)56(68)46-63(55,65)5/h14-17,20-23,42-43,45,50,53-56,68,74H,6-13,18-19,24-41,44,46-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t50-,53?,54+,55+,56+,62+,63+,64+,65+/m1/s1.

What are the key properties of 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 1091.49 g/mol, XLogP of 13.85, 39 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 138646284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).