(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol

C38H43NO6S — CID 171123164

IUPAC(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](O)[C@@H]2NC2CCCCC2)cc1
InChIInChI=1S/C38H43NO6S/c1-27-22-24-32(25-23-27)46(42,43)36-34(39-31-20-12-5-13-21-31)37(41)45-33(35(36)40)26-44-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-4,6-11,14-19,22-25,31,33-37,39-41H,5,12-13,20-21,26H2,1H3/t33-,34-,35-,36-,37+/m1/s1
InChIKeyQYOLOFJRFOLNDI-QRZOQVTHSA-N
MW641.83 g/mol
LogP5.52
Rot. Bonds10

About (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol

(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol (PubChem CID 171123164) has the molecular formula C38H43NO6S and a molecular weight of 641.83 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol
PubChem CID171123164
Molecular FormulaC38H43NO6S
Molecular Weight641.83 g/mol
Exact Mass641.28
IUPAC Name(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](O)[C@@H]2NC2CCCCC2)cc1
InChIInChI=1S/C38H43NO6S/c1-27-22-24-32(25-23-27)46(42,43)36-34(39-31-20-12-5-13-21-31)37(41)45-33(35(36)40)26-44-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-4,6-11,14-19,22-25,31,33-37,39-41H,5,12-13,20-21,26H2,1H3/t33-,34-,35-,36-,37+/m1/s1
InChIKeyQYOLOFJRFOLNDI-QRZOQVTHSA-N
XLogP5.52
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol 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 (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol (CID 171123164) is (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol is Cc1ccc(S(=O)(=O)[C@H]2[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](O)[C@@H]2NC2CCCCC2)cc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol?
The InChIKey is QYOLOFJRFOLNDI-QRZOQVTHSA-N. The full InChI is InChI=1S/C38H43NO6S/c1-27-22-24-32(25-23-27)46(42,43)36-34(39-31-20-12-5-13-21-31)37(41)45-33(35(36)40)26-44-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-4,6-11,14-19,22-25,31,33-37,39-41H,5,12-13,20-21,26H2,1H3/t33-,34-,35-,36-,37+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol?
(2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol has a molecular weight of 641.83 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfonyl-6-(trityloxymethyl)oxane-2,5-diol is sourced from PubChem (CID 171123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).