[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate

C31H43FO9 — CID 70585859

About [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate (PubChem CID 70585859) has the molecular formula C31H43FO9 and a molecular weight of 578.67 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate
• PubChem CID: 70585859
• Molecular Formula: C31H43FO9
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate
• SMILES: CCCCOC(=O)O[C@]1(C(=O)COC(=O)OC(C)C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C31H43FO9/c1-7-8-13-38-27(37)41-31(25(35)17-39-26(36)40-18(2)3)19(4)14-23-22-10-9-20-15-21(33)11-12-28(20,5)30(22,32)24(34)16-29(23,31)6/h11-12,15,18-19,22-24,34H,7-10,13-14,16-17H2,1-6H3/t19-,22+,23+,24+,28+,29+,30+,31+/m1/s1
• InChIKey: OHLAFSVHPAPCFU-MRUJRBFISA-N
• XLogP: 5.43
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.43
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 [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate (CID 70585859) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate is CCCCOC(=O)O[C@]1(C(=O)COC(=O)OC(C)C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate?

The InChIKey is OHLAFSVHPAPCFU-MRUJRBFISA-N. The full InChI is InChI=1S/C31H43FO9/c1-7-8-13-38-27(37)41-31(25(35)17-39-26(36)40-18(2)3)19(4)14-23-22-10-9-20-15-21(33)11-12-28(20,5)30(22,32)24(34)16-29(23,31)6/h11-12,15,18-19,22-24,34H,7-10,13-14,16-17H2,1-6H3/t19-,22+,23+,24+,28+,29+,30+,31+/m1/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate has a molecular weight of 578.67 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propan-2-yl carbonate is sourced from PubChem (CID 70585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).