1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone

C32H34O8S — CID 71284048

IUPAC1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone
SMILESCS[C@@H]1O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C32H34O8S/c1-20(33)30(37)27(40-28(41-4)31(38,21(2)34)32(30,39)22(3)35)26(36)29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,36-39H,1-4H3/t26?,27-,28+,30-,31+,32+/m1/s1
InChIKeyBMXPDVMDUKLRER-IWNYCFQLSA-N
MW578.68 g/mol
LogP2.43
Rot. Bonds9

About 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone

1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone (PubChem CID 71284048) has the molecular formula C32H34O8S and a molecular weight of 578.68 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone
PubChem CID71284048
Molecular FormulaC32H34O8S
Molecular Weight578.68 g/mol
Exact Mass578.20
IUPAC Name1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone
SMILESCS[C@@H]1O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C32H34O8S/c1-20(33)30(37)27(40-28(41-4)31(38,21(2)34)32(30,39)22(3)35)26(36)29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,36-39H,1-4H3/t26?,27-,28+,30-,31+,32+/m1/s1
InChIKeyBMXPDVMDUKLRER-IWNYCFQLSA-N
XLogP2.43
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone (CID 71284048) is 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone is CS[C@@H]1O[C@H](C(O)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone?
The InChIKey is BMXPDVMDUKLRER-IWNYCFQLSA-N. The full InChI is InChI=1S/C32H34O8S/c1-20(33)30(37)27(40-28(41-4)31(38,21(2)34)32(30,39)22(3)35)26(36)29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28,36-39H,1-4H3/t26?,27-,28+,30-,31+,32+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone?
1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone has a molecular weight of 578.68 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6S)-4,5-diacetyl-3,4,5-trihydroxy-2-(1-hydroxy-2,2,2-triphenylethyl)-6-methylsulfanyloxan-3-yl]ethanone is sourced from PubChem (CID 71284048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).