3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol

C35H49F3O5S — CID 142332708

IUPAC3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol
SMILESC[C@@H]1CC[C@@](O)(C(F)(F)F)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)C(CC5(O)CCOC5)S(=O)(=O)c5ccccc5)CC[C@@H]34)C21
InChIInChI=1S/C35H49F3O5S/c1-22-13-16-34(40,35(36,37)38)19-24-9-10-26-27(31(22)24)14-15-32(3)28(11-12-29(26)32)23(2)30(20-33(39)17-18-43-21-33)44(41,42)25-7-5-4-6-8-25/h4-9,22-23,26-31,39-40H,10-21H2,1-3H3/t22-,23+,26-,27+,28-,29+,30?,31?,32-,33?,34+/m1/s1
InChIKeyLBTUWROJBTUZHI-DSKIBEMISA-N
MW638.83 g/mol
LogP7.12
Rot. Bonds6

About 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol

3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol (PubChem CID 142332708) has the molecular formula C35H49F3O5S and a molecular weight of 638.83 g/mol. Its IUPAC name is 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol
PubChem CID142332708
Molecular FormulaC35H49F3O5S
Molecular Weight638.83 g/mol
Exact Mass638.33
IUPAC Name3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol
SMILESC[C@@H]1CC[C@@](O)(C(F)(F)F)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)C(CC5(O)CCOC5)S(=O)(=O)c5ccccc5)CC[C@@H]34)C21
InChIInChI=1S/C35H49F3O5S/c1-22-13-16-34(40,35(36,37)38)19-24-9-10-26-27(31(22)24)14-15-32(3)28(11-12-29(26)32)23(2)30(20-33(39)17-18-43-21-33)44(41,42)25-7-5-4-6-8-25/h4-9,22-23,26-31,39-40H,10-21H2,1-3H3/t22-,23+,26-,27+,28-,29+,30?,31?,32-,33?,34+/m1/s1
InChIKeyLBTUWROJBTUZHI-DSKIBEMISA-N
XLogP7.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol?
The IUPAC name of 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol (CID 142332708) is 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol.
What is the SMILES notation for 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol?
The canonical SMILES for 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol is C[C@@H]1CC[C@@](O)(C(F)(F)F)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)C(CC5(O)CCOC5)S(=O)(=O)c5ccccc5)CC[C@@H]34)C21.
What is the InChIKey of 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol?
The InChIKey is LBTUWROJBTUZHI-DSKIBEMISA-N. The full InChI is InChI=1S/C35H49F3O5S/c1-22-13-16-34(40,35(36,37)38)19-24-9-10-26-27(31(22)24)14-15-32(3)28(11-12-29(26)32)23(2)30(20-33(39)17-18-43-21-33)44(41,42)25-7-5-4-6-8-25/h4-9,22-23,26-31,39-40H,10-21H2,1-3H3/t22-,23+,26-,27+,28-,29+,30?,31?,32-,33?,34+/m1/s1.
What are the key properties of 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol?
3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol has a molecular weight of 638.83 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-(benzenesulfonyl)-3-[(1S,3R,6S,11R,12S,15R,16S)-6-hydroxy-3,16-dimethyl-6-(trifluoromethyl)-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]butyl]oxolan-3-ol is sourced from PubChem (CID 142332708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).