O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate

C31H42O6S — CID 91507757

About O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate

O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate (PubChem CID 91507757) has the molecular formula C31H42O6S and a molecular weight of 542.74 g/mol. Its IUPAC name is O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate.

Molecular Properties

• Compound Name: O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate
• PubChem CID: 91507757
• Molecular Formula: C31H42O6S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.27
• IUPAC Name: O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate
• SMILES: CCC(=S)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)C5=C(O[C@@H](C6CCCCC6)O5)[C@]4(C)C3C(O)C[C@@]21C
• InChI: InChI=1S/C31H42O6S/c1-4-25(38)35-16-24(34)21-13-12-20-19-11-10-18-14-22(32)27-28(37-29(36-27)17-8-6-5-7-9-17)31(18,3)26(19)23(33)15-30(20,21)2/h14,17,19-21,23,26,29,33H,4-13,15-16H2,1-3H3/t19?,20?,21-,23?,26?,29+,30+,31+/m1/s1
• InChIKey: PKEQQQGMAVBRDK-PYMHAUOZSA-N
• XLogP: 5.81
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate?

The IUPAC name of O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate (CID 91507757) is O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate.

What is the SMILES notation for O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate?

The canonical SMILES for O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate is CCC(=S)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)C5=C(O[C@@H](C6CCCCC6)O5)[C@]4(C)C3C(O)C[C@@]21C.

What is the InChIKey of O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate?

The InChIKey is PKEQQQGMAVBRDK-PYMHAUOZSA-N. The full InChI is InChI=1S/C31H42O6S/c1-4-25(38)35-16-24(34)21-13-12-20-19-11-10-18-14-22(32)27-28(37-29(36-27)17-8-6-5-7-9-17)31(18,3)26(19)23(33)15-30(20,21)2/h14,17,19-21,23,26,29,33H,4-13,15-16H2,1-3H3/t19?,20?,21-,23?,26?,29+,30+,31+/m1/s1.

What are the key properties of O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate?

O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate has a molecular weight of 542.74 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[2-[(2R,5R,17S,18S,20S)-5-cyclohexyl-20-hydroxy-2,18-dimethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-dien-17-yl]-2-oxoethyl] propanethioate is sourced from PubChem (CID 91507757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).