[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C28H36F2O6S — CID 123397718

About [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 123397718) has the molecular formula C28H36F2O6S and a molecular weight of 538.65 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 123397718
• Molecular Formula: C28H36F2O6S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)SCC=CCO)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H36F2O6S/c1-5-23(34)36-28(24(35)37-11-7-6-10-31)16(2)12-18-19-14-21(29)20-13-17(32)8-9-25(20,3)27(19,30)22(33)15-26(18,28)4/h6-9,13,16,18-19,21-22,31,33H,5,10-12,14-15H2,1-4H3/t16-,18?,19?,21+,22+,25+,26+,27+,28+/m1/s1
• InChIKey: AQLWSFBFKKGBBC-CZHQJGOESA-N
• XLogP: 4.05
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 123397718) is [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)SCC=CCO)[C@H](C)CC2C3C[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,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is AQLWSFBFKKGBBC-CZHQJGOESA-N. The full InChI is InChI=1S/C28H36F2O6S/c1-5-23(34)36-28(24(35)37-11-7-6-10-31)16(2)12-18-19-14-21(29)20-13-17(32)8-9-25(20,3)27(19,30)22(33)15-26(18,28)4/h6-9,13,16,18-19,21-22,31,33H,5,10-12,14-15H2,1-4H3/t16-,18?,19?,21+,22+,25+,26+,27+,28+/m1/s1.

What are the key properties of [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 538.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 123397718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).