[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate

C29H40F3O8PS — CID 90850165

About [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate

[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 90850165) has the molecular formula C29H40F3O8PS and a molecular weight of 636.67 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
• PubChem CID: 90850165
• Molecular Formula: C29H40F3O8PS
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.21
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
• SMILES: CCOP(=O)(CO[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C)OCC
• InChI: InChI=1S/C29H40F3O8PS/c1-7-38-41(36,39-8-2)16-37-29(25(35)42-15-30)17(3)11-20-21-13-23(31)22-12-19(34)9-10-26(22,5)28(21,32)24(40-18(4)33)14-27(20,29)6/h9-10,17,20-21,24H,7-8,11-16H2,1-6H3/t17-,20+,21+,24+,26+,27+,28+,29+/m1/s1
• InChIKey: DBHAMXUJZOAMEK-LBDOWSHVSA-N
• XLogP: 6.64
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 90850165) is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate.

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

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is CCOP(=O)(CO[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C)OCC.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate?

The InChIKey is DBHAMXUJZOAMEK-LBDOWSHVSA-N. The full InChI is InChI=1S/C29H40F3O8PS/c1-7-38-41(36,39-8-2)16-37-29(25(35)42-15-30)17(3)11-20-21-13-23(31)22-12-19(34)9-10-26(22,5)28(21,32)24(40-18(4)33)14-27(20,29)6/h9-10,17,20-21,24H,7-8,11-16H2,1-6H3/t17-,20+,21+,24+,26+,27+,28+,29+/m1/s1.

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

[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 636.67 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(diethoxyphosphorylmethoxy)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 90850165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).