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

C30H40F2O9 — CID 70584476

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

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate (PubChem CID 70584476) has the molecular formula C30H40F2O9 and a molecular weight of 582.64 g/mol. Its IUPAC name is [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate
• PubChem CID: 70584476
• Molecular Formula: C30H40F2O9
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.26
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate
• SMILES: CCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C30H40F2O9/c1-6-8-11-39-26(37)41-30(24(35)16-40-25(36)38-7-2)17(3)12-19-20-14-22(31)21-13-18(33)9-10-27(21,4)29(20,32)23(34)15-28(19,30)5/h9-10,13,17,19-20,22-23,34H,6-8,11-12,14-16H2,1-5H3/t17-,19+,20+,22+,23+,27+,28+,29+,30+/m1/s1
• InChIKey: KLKVOPZMSJXPAX-BJZOHTFWSA-N
• XLogP: 4.99
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	4.99
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-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate?

The IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate (CID 70584476) is [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate.

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

The canonical SMILES for [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate is CCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

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

The InChIKey is KLKVOPZMSJXPAX-BJZOHTFWSA-N. The full InChI is InChI=1S/C30H40F2O9/c1-6-8-11-39-26(37)41-30(24(35)16-40-25(36)38-7-2)17(3)12-19-20-14-22(31)21-13-18(33)9-10-27(21,4)29(20,32)23(34)15-28(19,30)5/h9-10,13,17,19-20,22-23,34H,6-8,11-12,14-16H2,1-5H3/t17-,19+,20+,22+,23+,27+,28+,29+,30+/m1/s1.

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

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate has a molecular weight of 582.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate is sourced from PubChem (CID 70584476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).