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

C31H41FO8 — CID 22813655

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

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 22813655) has the molecular formula C31H41FO8 and a molecular weight of 560.66 g/mol. Its IUPAC name is [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
• PubChem CID: 22813655
• Molecular Formula: C31H41FO8
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.28
• IUPAC Name: [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
• SMILES: CCCCCOC(=O)O[C@]1(C(=O)COC(=O)C2CC2)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/C31H41FO8/c1-4-5-6-13-38-28(37)40-31(25(35)17-39-27(36)18-7-8-18)12-10-21-20-15-23(32)22-14-19(33)9-11-29(22,2)26(20)24(34)16-30(21,31)3/h9,11,14,18,20-21,23-24,26,34H,4-8,10,12-13,15-17H2,1-3H3/t20-,21-,23-,24?,26+,29-,30-,31-/m0/s1
• InChIKey: SDGWZHAZBOMEMW-WOROFWLYSA-N
• XLogP: 4.82
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?

The IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate (CID 22813655) is [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate.

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

The canonical SMILES for [2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate is CCCCCOC(=O)O[C@]1(C(=O)COC(=O)C2CC2)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-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?

The InChIKey is SDGWZHAZBOMEMW-WOROFWLYSA-N. The full InChI is InChI=1S/C31H41FO8/c1-4-5-6-13-38-28(37)40-31(25(35)17-39-27(36)18-7-8-18)12-10-21-20-15-23(32)22-14-19(33)9-11-29(22,2)26(20)24(34)16-30(21,31)3/h9,11,14,18,20-21,23-24,26,34H,4-8,10,12-13,15-17H2,1-3H3/t20-,21-,23-,24?,26+,29-,30-,31-/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-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 560.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 22813655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).