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

C29H36F2O7S — CID 87975157

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 87975157) has the molecular formula C29H36F2O7S and a molecular weight of 566.66 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 87975157
• Molecular Formula: C29H36F2O7S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)SCC2CCOC2=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/C29H36F2O7S/c1-5-23(34)38-29(25(36)39-14-16-7-9-37-24(16)35)15(2)10-18-19-12-21(30)20-11-17(32)6-8-26(20,3)28(19,31)22(33)13-27(18,29)4/h6,8,11,15-16,18-19,21-22,33H,5,7,9-10,12-14H2,1-4H3/t15-,16?,18+,19+,21+,22+,26+,27+,28+,29+/m1/s1
• InChIKey: LKCHFAKRZBZKOR-ZUFGQFIBSA-N
• XLogP: 4.07
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.07
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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 87975157) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

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

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)SCC2CCOC2=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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is LKCHFAKRZBZKOR-ZUFGQFIBSA-N. The full InChI is InChI=1S/C29H36F2O7S/c1-5-23(34)38-29(25(36)39-14-16-7-9-37-24(16)35)15(2)10-18-19-12-21(30)20-11-17(32)6-8-26(20,3)28(19,31)22(33)13-27(18,29)4/h6,8,11,15-16,18-19,21-22,33H,5,7,9-10,12-14H2,1-4H3/t15-,16?,18+,19+,21+,22+,26+,27+,28+,29+/m1/s1.

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 566.66 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[(2-oxooxolan-3-yl)methylsulfanylcarbonyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 87975157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).