[[(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]oxy-hydroxy-pentanoyloxymethyl] pentanoate

C39H55FO12 — CID 88756061

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]oxy-hydroxy-pentanoyloxymethyl] pentanoate

[[(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]oxy-hydroxy-pentanoyloxymethyl] pentanoate (PubChem CID 88756061) has the molecular formula C39H55FO12 and a molecular weight of 734.85 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]oxy-hydroxy-pentanoyloxymethyl] pentanoate.

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]oxy-hydroxy-pentanoyloxymethyl] pentanoate
• PubChem CID: 88756061
• Molecular Formula: C39H55FO12
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.37
• 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]oxy-hydroxy-pentanoyloxymethyl] pentanoate
• SMILES: CCCCC(=O)OC(O)(OC(=O)CCCC)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/C39H55FO12/c1-8-12-14-33(45)51-39(47,52-34(46)15-13-9-2)49-30-22-36(7)28(27-17-16-25-21-26(41)18-19-35(25,6)37(27,30)40)20-24(5)38(36,50-32(44)11-4)29(42)23-48-31(43)10-3/h18-19,21,24,27-28,30,47H,8-17,20,22-23H2,1-7H3/t24-,27-,28-,30-,35-,36-,37?,38-/m0/s1
• InChIKey: WCYBDYAJGHFHRK-YNKRYOJASA-N
• XLogP: 5.91
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]oxy-hydroxy-pentanoyloxymethyl] pentanoate?

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]oxy-hydroxy-pentanoyloxymethyl] pentanoate (CID 88756061) 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]oxy-hydroxy-pentanoyloxymethyl] pentanoate.

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]oxy-hydroxy-pentanoyloxymethyl] pentanoate?

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]oxy-hydroxy-pentanoyloxymethyl] pentanoate is CCCCC(=O)OC(O)(OC(=O)CCCC)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]oxy-hydroxy-pentanoyloxymethyl] pentanoate?

The InChIKey is WCYBDYAJGHFHRK-YNKRYOJASA-N. The full InChI is InChI=1S/C39H55FO12/c1-8-12-14-33(45)51-39(47,52-34(46)15-13-9-2)49-30-22-36(7)28(27-17-16-25-21-26(41)18-19-35(25,6)37(27,30)40)20-24(5)38(36,50-32(44)11-4)29(42)23-48-31(43)10-3/h18-19,21,24,27-28,30,47H,8-17,20,22-23H2,1-7H3/t24-,27-,28-,30-,35-,36-,37?,38-/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]oxy-hydroxy-pentanoyloxymethyl] pentanoate?

[[(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]oxy-hydroxy-pentanoyloxymethyl] pentanoate has a molecular weight of 734.85 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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]oxy-hydroxy-pentanoyloxymethyl] pentanoate is sourced from PubChem (CID 88756061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).