1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C61H99FO12 — CID 91319581

About 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 91319581) has the molecular formula C61H99FO12 and a molecular weight of 1043.45 g/mol. Its IUPAC name is 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 91319581
• Molecular Formula: C61H99FO12
• Molecular Weight: 1043.45 g/mol
• Exact Mass: 1042.71
• IUPAC Name: 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H99FO12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-54(66)71-43-49(74-57(69)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-72-55(67)36-37-56(68)73-45-53(65)61(70)46(3)40-51-50-35-34-47-41-48(63)38-39-58(47,4)60(50,62)52(64)42-59(51,61)5/h34,38-39,46,49-52,64,70H,6-33,35-37,40-45H2,1-5H3/t46-,49?,50?,51?,52?,58?,59?,60+,61+/m1/s1
• InChIKey: YSAVRAMSEWMNCT-FCXXRAGUSA-N
• XLogP: 13.19
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.45
LogP ≤ 5	13.19
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-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 91319581) is 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

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

The canonical SMILES for 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C)OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is YSAVRAMSEWMNCT-FCXXRAGUSA-N. The full InChI is InChI=1S/C61H99FO12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-54(66)71-43-49(74-57(69)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-72-55(67)36-37-56(68)73-45-53(65)61(70)46(3)40-51-50-35-34-47-41-48(63)38-39-58(47,4)60(50,62)52(64)42-59(51,61)5/h34,38-39,46,49-52,64,70H,6-33,35-37,40-45H2,1-5H3/t46-,49?,50?,51?,52?,58?,59?,60+,61+/m1/s1.

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

1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 1043.45 g/mol, XLogP of 13.19, 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-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 91319581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).