methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C27H35NO12S — CID 162343497

IUPACmethyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H35NO12S/c1-14-8-10-20(11-9-14)41-27(26(34)35-7)12-21(37-17(4)31)23(28-15(2)29)25(40-27)24(39-19(6)33)22(38-18(5)32)13-36-16(3)30/h8-11,21-25H,12-13H2,1-7H3,(H,28,29)/t21-,22+,23+,24+,25+,27?/m0/s1
InChIKeyWLSBSWPJPZISSF-ZLBPVFNBSA-N
MW597.64 g/mol
LogP1.61
Rot. Bonds11

About methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 162343497) has the molecular formula C27H35NO12S and a molecular weight of 597.64 g/mol. Its IUPAC name is methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID162343497
Molecular FormulaC27H35NO12S
Molecular Weight597.64 g/mol
Exact Mass597.19
IUPAC Namemethyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H35NO12S/c1-14-8-10-20(11-9-14)41-27(26(34)35-7)12-21(37-17(4)31)23(28-15(2)29)25(40-27)24(39-19(6)33)22(38-18(5)32)13-36-16(3)30/h8-11,21-25H,12-13H2,1-7H3,(H,28,29)/t21-,22+,23+,24+,25+,27?/m0/s1
InChIKeyWLSBSWPJPZISSF-ZLBPVFNBSA-N
XLogP1.61
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 162343497) is methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is WLSBSWPJPZISSF-ZLBPVFNBSA-N. The full InChI is InChI=1S/C27H35NO12S/c1-14-8-10-20(11-9-14)41-27(26(34)35-7)12-21(37-17(4)31)23(28-15(2)29)25(40-27)24(39-19(6)33)22(38-18(5)32)13-36-16(3)30/h8-11,21-25H,12-13H2,1-7H3,(H,28,29)/t21-,22+,23+,24+,25+,27?/m0/s1.
What are the key properties of methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 597.64 g/mol, XLogP of 1.61, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 162343497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).