(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione

C22H30O9S — CID 11670003

IUPAC(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]2COC(=O)CCC(O)C(O)CCC(=O)O[C@@H]12
InChIInChI=1S/C22H30O9S/c1-27-20-19-16(30-22(21(20)28-2)32-13-6-4-3-5-7-13)12-29-17(25)10-8-14(23)15(24)9-11-18(26)31-19/h3-7,14-16,19-24H,8-12H2,1-2H3/t14?,15?,16-,19-,20+,21-,22+/m1/s1
InChIKeyPWTIFTUCWAWRFB-ZBRCLKGPSA-N
MW470.54 g/mol
LogP1.28
Rot. Bonds4

About (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione

(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione (PubChem CID 11670003) has the molecular formula C22H30O9S and a molecular weight of 470.54 g/mol. Its IUPAC name is (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione.

Molecular Properties

Compound Name(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
PubChem CID11670003
Molecular FormulaC22H30O9S
Molecular Weight470.54 g/mol
Exact Mass470.16
IUPAC Name(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]2COC(=O)CCC(O)C(O)CCC(=O)O[C@@H]12
InChIInChI=1S/C22H30O9S/c1-27-20-19-16(30-22(21(20)28-2)32-13-6-4-3-5-7-13)12-29-17(25)10-8-14(23)15(24)9-11-18(26)31-19/h3-7,14-16,19-24H,8-12H2,1-2H3/t14?,15?,16-,19-,20+,21-,22+/m1/s1
InChIKeyPWTIFTUCWAWRFB-ZBRCLKGPSA-N
XLogP1.28
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione?
The IUPAC name of (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione (CID 11670003) is (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione.
What is the SMILES notation for (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione?
The canonical SMILES for (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione is CO[C@@H]1[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]2COC(=O)CCC(O)C(O)CCC(=O)O[C@@H]12.
What is the InChIKey of (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione?
The InChIKey is PWTIFTUCWAWRFB-ZBRCLKGPSA-N. The full InChI is InChI=1S/C22H30O9S/c1-27-20-19-16(30-22(21(20)28-2)32-13-6-4-3-5-7-13)12-29-17(25)10-8-14(23)15(24)9-11-18(26)31-19/h3-7,14-16,19-24H,8-12H2,1-2H3/t14?,15?,16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione?
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione has a molecular weight of 470.54 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione is sourced from PubChem (CID 11670003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).