[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C28H34F2O7S — CID 91866763

About [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 91866763) has the molecular formula C28H34F2O7S and a molecular weight of 552.64 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 91866763
• Molecular Formula: C28H34F2O7S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.20
• IUPAC Name: [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@@]1(C(=O)S[C@H]2COC(=O)C2)[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/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-16-10-23(34)36-13-16)14(2)8-17-18-11-20(29)19-9-15(31)6-7-25(19,3)27(18,30)21(32)12-26(17,28)4/h6-7,9,14,16-18,20-21,32H,5,8,10-13H2,1-4H3/t14-,16-,17?,18?,20+,21+,25+,26+,27+,28-/m1/s1
• InChIKey: RHKYDQFEKQTJTB-ZBPYSSPSSA-N
• XLogP: 3.82
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.82
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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 91866763) is [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@]1(C(=O)S[C@H]2COC(=O)C2)[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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is RHKYDQFEKQTJTB-ZBPYSSPSSA-N. The full InChI is InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-16-10-23(34)36-13-16)14(2)8-17-18-11-20(29)19-9-15(31)6-7-25(19,3)27(18,30)21(32)12-26(17,28)4/h6-7,9,14,16-18,20-21,32H,5,8,10-13H2,1-4H3/t14-,16-,17?,18?,20+,21+,25+,26+,27+,28-/m1/s1.

What are the key properties of [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 552.64 g/mol, XLogP of 3.82, 4 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,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(3R)-5-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 91866763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).