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

C32H45FO9 — CID 22813657

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

[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate (PubChem CID 22813657) has the molecular formula C32H45FO9 and a molecular weight of 592.70 g/mol. Its IUPAC name is [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate
• PubChem CID: 22813657
• Molecular Formula: C32H45FO9
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)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/C32H45FO9/c1-6-7-8-13-39-29(38)42-32(26(36)18-41-28(37)40-17-19(2)3)12-10-22-21-15-24(33)23-14-20(34)9-11-30(23,4)27(21)25(35)16-31(22,32)5/h9,11,14,19,21-22,24-25,27,35H,6-8,10,12-13,15-18H2,1-5H3/t21-,22-,24-,25?,27+,30-,31-,32-/m0/s1
• InChIKey: SAXMJRCYCSMNPS-FVDXDBHTSA-N
• XLogP: 5.67
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate (CID 22813657) is [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate.

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

The canonical SMILES for [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate is CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)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 [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate?

The InChIKey is SAXMJRCYCSMNPS-FVDXDBHTSA-N. The full InChI is InChI=1S/C32H45FO9/c1-6-7-8-13-39-29(38)42-32(26(36)18-41-28(37)40-17-19(2)3)12-10-22-21-15-24(33)23-14-20(34)9-11-30(23,4)27(21)25(35)16-31(22,32)5/h9,11,14,19,21-22,24-25,27,35H,6-8,10,12-13,15-18H2,1-5H3/t21-,22-,24-,25?,27+,30-,31-,32-/m0/s1.

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

[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate has a molecular weight of 592.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate is sourced from PubChem (CID 22813657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).