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

C33H46F2O9 — CID 70584485

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate (PubChem CID 70584485) has the molecular formula C33H46F2O9 and a molecular weight of 624.72 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
• PubChem CID: 70584485
• Molecular Formula: C33H46F2O9
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.31
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)[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/C33H46F2O9/c1-7-8-9-12-41-29(40)44-33(27(38)18-43-28(39)42-17-19(2)3)20(4)13-22-23-15-25(34)24-14-21(36)10-11-30(24,5)32(23,35)26(37)16-31(22,33)6/h10-11,14,19-20,22-23,25-26,37H,7-9,12-13,15-18H2,1-6H3/t20-,22+,23+,25+,26+,30+,31+,32+,33+/m1/s1
• InChIKey: DSKZRODHLCTTAJ-IZVMDFMKSA-N
• XLogP: 6.01
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.01
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,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate?

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate (CID 70584485) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate.

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

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

The InChIKey is DSKZRODHLCTTAJ-IZVMDFMKSA-N. The full InChI is InChI=1S/C33H46F2O9/c1-7-8-9-12-41-29(40)44-33(27(38)18-43-28(39)42-17-19(2)3)20(4)13-22-23-15-25(34)24-14-21(36)10-11-30(24,5)32(23,35)26(37)16-31(22,33)6/h10-11,14,19-20,22-23,25-26,37H,7-9,12-13,15-18H2,1-6H3/t20-,22+,23+,25+,26+,30+,31+,32+,33+/m1/s1.

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate has a molecular weight of 624.72 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate is sourced from PubChem (CID 70584485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).