[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate

C28H35F3O7S — CID 171662612

About [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate

[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate (PubChem CID 171662612) has the molecular formula C28H35F3O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate
• PubChem CID: 171662612
• Molecular Formula: C28H35F3O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.21
• IUPAC Name: [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate
• SMILES: CCC(=O)OC1=CC(=O)C=C2[C@@H](F)CC3[C@@H]4C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]4(C)C[C@H](O)[C@]3(F)[C@]12C
• InChI: InChI=1S/C28H35F3O7S/c1-6-22(34)37-21-10-15(32)9-18-19(30)11-17-16-8-14(3)28(24(36)39-13-29,38-23(35)7-2)25(16,4)12-20(33)27(17,31)26(18,21)5/h9-10,14,16-17,19-20,33H,6-8,11-13H2,1-5H3/t14-,16+,17?,19+,20+,25+,26+,27+,28+/m1/s1
• InChIKey: CZHUBGDLQIECSO-VWUAGQSBSA-N
• XLogP: 4.71
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The IUPAC name of [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate (CID 171662612) is [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The canonical SMILES for [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate is CCC(=O)OC1=CC(=O)C=C2[C@@H](F)CC3[C@@H]4C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]4(C)C[C@H](O)[C@]3(F)[C@]12C.

What is the InChIKey of [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The InChIKey is CZHUBGDLQIECSO-VWUAGQSBSA-N. The full InChI is InChI=1S/C28H35F3O7S/c1-6-22(34)37-21-10-15(32)9-18-19(30)11-17-16-8-14(3)28(24(36)39-13-29,38-23(35)7-2)25(16,4)12-20(33)27(17,31)26(18,21)5/h9-10,14,16-17,19-20,33H,6-8,11-13H2,1-5H3/t14-,16+,17?,19+,20+,25+,26+,27+,28+/m1/s1.

What are the key properties of [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate?

[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate has a molecular weight of 572.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate is sourced from PubChem (CID 171662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).