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

C32H34F2O9S — CID 90769502

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

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 90769502) has the molecular formula C32H34F2O9S and a molecular weight of 632.68 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 90769502
• Molecular Formula: C32H34F2O9S
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.19
• IUPAC Name: [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: COC(=O)OCC#CCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C32H34F2O9S/c1-18-14-20-21-16-23(33)22-15-19(35)9-10-29(22,2)31(21,34)25(36)17-30(20,3)32(18,43-26(37)24-8-7-12-41-24)27(38)44-13-6-5-11-42-28(39)40-4/h7-10,12,18,20-21,25,36H,11,13-17H2,1-4H3/t18-,20?,21?,25+,29+,30+,31+,32+/m1/s1
• InChIKey: PMCMKIGCWJWOOV-BPRXANMCSA-N
• XLogP: 5.14
• TPSA: 129.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 90769502) is [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

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

The canonical SMILES for [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is COC(=O)OCC#CCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The InChIKey is PMCMKIGCWJWOOV-BPRXANMCSA-N. The full InChI is InChI=1S/C32H34F2O9S/c1-18-14-20-21-16-23(33)22-15-19(35)9-10-29(22,2)31(21,34)25(36)17-30(20,3)32(18,43-26(37)24-8-7-12-41-24)27(38)44-13-6-5-11-42-28(39)40-4/h7-10,12,18,20-21,25,36H,11,13-17H2,1-4H3/t18-,20?,21?,25+,29+,30+,31+,32+/m1/s1.

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

[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 632.68 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 90769502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).