[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid

C35H49FO10 — CID 66601293

About [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid

[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid (PubChem CID 66601293) has the molecular formula C35H49FO10 and a molecular weight of 648.76 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid.

Molecular Properties

• Compound Name: [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid
• PubChem CID: 66601293
• Molecular Formula: C35H49FO10
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid
• SMILES: CCC(=O)O.CCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F
• InChI: InChI=1S/C32H43FO8.C3H6O2/c1-7-10-28(38)40-25-17-30(6)23(22-12-11-20-16-21(34)13-14-29(20,5)31(22,25)33)15-19(4)32(30,41-27(37)9-3)24(35)18-39-26(36)8-2;1-2-3(4)5/h13-14,16,19,22-23,25H,7-12,15,17-18H2,1-6H3;2H2,1H3,(H,4,5)/t19-,22-,23-,25-,29-,30-,31?,32-;/m0./s1
• InChIKey: LRUKYYLKFVHLEG-VXOPFBQRSA-N
• XLogP: 5.65
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid?

The IUPAC name of [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid (CID 66601293) is [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid.

What is the SMILES notation for [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid?

The canonical SMILES for [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid is CCC(=O)O.CCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F.

What is the InChIKey of [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid?

The InChIKey is LRUKYYLKFVHLEG-VXOPFBQRSA-N. The full InChI is InChI=1S/C32H43FO8.C3H6O2/c1-7-10-28(38)40-25-17-30(6)23(22-12-11-20-16-21(34)13-14-29(20,5)31(22,25)33)15-19(4)32(30,41-27(37)9-3)24(35)18-39-26(36)8-2;1-2-3(4)5/h13-14,16,19,22-23,25H,7-12,15,17-18H2,1-6H3;2H2,1H3,(H,4,5)/t19-,22-,23-,25-,29-,30-,31?,32-;/m0./s1.

What are the key properties of [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid?

[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid has a molecular weight of 648.76 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid is sourced from PubChem (CID 66601293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).