[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate

C27H35FO9 — CID 22813674

About [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate (PubChem CID 22813674) has the molecular formula C27H35FO9 and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate
• PubChem CID: 22813674
• Molecular Formula: C27H35FO9
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.23
• IUPAC Name: [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate
• SMILES: CCCOC(=O)O[C@]1(C(=O)COC(=O)OC)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C27H35FO9/c1-5-10-35-24(33)37-27(21(31)14-36-23(32)34-4)9-7-17-16-12-19(28)18-11-15(29)6-8-25(18,2)22(16)20(30)13-26(17,27)3/h6,8,11,16-17,19-20,22,30H,5,7,9-10,12-14H2,1-4H3/t16-,17-,19-,20?,22+,25-,26-,27-/m0/s1
• InChIKey: WGUXNYVNRDLVFW-GIZFTZNLSA-N
• XLogP: 3.87
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate?

The IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate (CID 22813674) is [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate.

What is the SMILES notation for [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate?

The canonical SMILES for [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate is CCCOC(=O)O[C@]1(C(=O)COC(=O)OC)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.

What is the InChIKey of [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate?

The InChIKey is WGUXNYVNRDLVFW-GIZFTZNLSA-N. The full InChI is InChI=1S/C27H35FO9/c1-5-10-35-24(33)37-27(21(31)14-36-23(32)34-4)9-7-17-16-12-19(28)18-11-15(29)6-8-25(18,2)22(16)20(30)13-26(17,27)3/h6,8,11,16-17,19-20,22,30H,5,7,9-10,12-14H2,1-4H3/t16-,17-,19-,20?,22+,25-,26-,27-/m0/s1.

What are the key properties of [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate?

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate has a molecular weight of 522.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate is sourced from PubChem (CID 22813674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).