[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate

C30H33F2NO8S — CID 87697955

About [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate (PubChem CID 87697955) has the molecular formula C30H33F2NO8S and a molecular weight of 605.66 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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate.

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate
• PubChem CID: 87697955
• Molecular Formula: C30H33F2NO8S
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.19
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate
• SMILES: Cc1cc(C(=O)O[C@]2(C(=O)S[C@H]3CCOC3=O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)on1
• InChI: InChI=1S/C30H33F2NO8S/c1-14-9-17-18-12-20(31)19-11-16(34)5-7-27(19,3)29(18,32)23(35)13-28(17,4)30(14,26(38)42-22-6-8-39-25(22)37)40-24(36)21-10-15(2)33-41-21/h5,7,10-11,14,17-18,20,22-23,35H,6,8-9,12-13H2,1-4H3/t14-,17+,18+,20+,22+,23+,27+,28+,29+,30+/m1/s1
• InChIKey: FILCKUUNWHZVPK-CVLJEJPHSA-N
• XLogP: 4.02
• TPSA: 133.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate?

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate (CID 87697955) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate.

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate?

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)O[C@]2(C(=O)S[C@H]3CCOC3=O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)on1.

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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate?

The InChIKey is FILCKUUNWHZVPK-CVLJEJPHSA-N. The full InChI is InChI=1S/C30H33F2NO8S/c1-14-9-17-18-12-20(31)19-11-16(34)5-7-27(19,3)29(18,32)23(35)13-28(17,4)30(14,26(38)42-22-6-8-39-25(22)37)40-24(36)21-10-15(2)33-41-21/h5,7,10-11,14,17-18,20,22-23,35H,6,8-9,12-13H2,1-4H3/t14-,17+,18+,20+,22+,23+,27+,28+,29+,30+/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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate?

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 605.66 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 87697955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).