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

C31H34F2O8S — CID 87697943

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate (PubChem CID 87697943) has the molecular formula C31H34F2O8S and a molecular weight of 604.67 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate
• PubChem CID: 87697943
• Molecular Formula: C31H34F2O8S
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.19
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate
• SMILES: Cc1ccoc1C(=O)O[C@@]1(C(=O)S[C@H]2CCOC2=O)[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/C31H34F2O8S/c1-15-6-9-39-24(15)26(37)41-31(27(38)42-22-7-10-40-25(22)36)16(2)11-18-19-13-21(32)20-12-17(34)5-8-28(20,3)30(19,33)23(35)14-29(18,31)4/h5-6,8-9,12,16,18-19,21-23,35H,7,10-11,13-14H2,1-4H3/t16-,18+,19+,21+,22+,23+,28+,29+,30+,31-/m1/s1
• InChIKey: IRRRHXTZORIHJH-JYWIHGDHSA-N
• XLogP: 4.62
• TPSA: 120.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate (CID 87697943) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate.

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

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate is Cc1ccoc1C(=O)O[C@@]1(C(=O)S[C@H]2CCOC2=O)[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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate?

The InChIKey is IRRRHXTZORIHJH-JYWIHGDHSA-N. The full InChI is InChI=1S/C31H34F2O8S/c1-15-6-9-39-24(15)26(37)41-31(27(38)42-22-7-10-40-25(22)36)16(2)11-18-19-13-21(32)20-12-17(34)5-8-28(20,3)30(19,33)23(35)14-29(18,31)4/h5-6,8-9,12,16,18-19,21-23,35H,7,10-11,13-14H2,1-4H3/t16-,18+,19+,21+,22+,23+,28+,29+,30+,31-/m1/s1.

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate has a molecular weight of 604.67 g/mol, XLogP of 4.62, 4 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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methylfuran-2-carboxylate is sourced from PubChem (CID 87697943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).