[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate

C30H36F2O8S — CID 10175332

About [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate

[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate (PubChem CID 10175332) has the molecular formula C30H36F2O8S and a molecular weight of 594.67 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate
• PubChem CID: 10175332
• Molecular Formula: C30H36F2O8S
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.21
• IUPAC Name: [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)CC1C3CC[C@](OC(=O)C4CCOCC4)(C(=O)S[C@H]4CCOC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C30H36F2O8S/c1-27-8-3-17(33)13-20(27)21(31)14-19-18-4-9-29(26(37)41-22-7-12-39-25(22)36,28(18,2)15-23(34)30(19,27)32)40-24(35)16-5-10-38-11-6-16/h3,8,13,16,18-19,21-23,34H,4-7,9-12,14-15H2,1-2H3/t18?,19?,21-,22-,23-,27-,28-,29-,30-/m0/s1
• InChIKey: KEUVNGUMKCNMRE-CZFCPSGXSA-N
• XLogP: 3.59
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.59
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,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate?

The IUPAC name of [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate (CID 10175332) is [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate?

The canonical SMILES for [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)CC1C3CC[C@](OC(=O)C4CCOCC4)(C(=O)S[C@H]4CCOC4=O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate?

The InChIKey is KEUVNGUMKCNMRE-CZFCPSGXSA-N. The full InChI is InChI=1S/C30H36F2O8S/c1-27-8-3-17(33)13-20(27)21(31)14-19-18-4-9-29(26(37)41-22-7-12-39-25(22)36,28(18,2)15-23(34)30(19,27)32)40-24(35)16-5-10-38-11-6-16/h3,8,13,16,18-19,21-23,34H,4-7,9-12,14-15H2,1-2H3/t18?,19?,21-,22-,23-,27-,28-,29-,30-/m0/s1.

What are the key properties of [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate?

[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[(3S)-2-oxooxolan-3-yl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] oxane-4-carboxylate is sourced from PubChem (CID 10175332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).