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

C26H33NO14S — CID 11028491

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)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/C26H33NO14S/c1-14(28)27-22-20(38-16(3)30)12-26(25(33)36-6,42(34,35)19-10-8-7-9-11-19)41-24(22)23(40-18(5)32)21(39-17(4)31)13-37-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1
InChIKeyFVBNTGBKNPYKKO-UQJVNAJPSA-N
MW615.61 g/mol
LogP-0.02
Rot. Bonds11

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

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11028491) has the molecular formula C26H33NO14S and a molecular weight of 615.61 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID11028491
Molecular FormulaC26H33NO14S
Molecular Weight615.61 g/mol
Exact Mass615.16
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)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/C26H33NO14S/c1-14(28)27-22-20(38-16(3)30)12-26(25(33)36-6,42(34,35)19-10-8-7-9-11-19)41-24(22)23(40-18(5)32)21(39-17(4)31)13-37-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1
InChIKeyFVBNTGBKNPYKKO-UQJVNAJPSA-N
XLogP-0.02
TPSA203.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11028491) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(S(=O)(=O)c2ccccc2)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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is FVBNTGBKNPYKKO-UQJVNAJPSA-N. The full InChI is InChI=1S/C26H33NO14S/c1-14(28)27-22-20(38-16(3)30)12-26(25(33)36-6,42(34,35)19-10-8-7-9-11-19)41-24(22)23(40-18(5)32)21(39-17(4)31)13-37-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 615.61 g/mol, XLogP of -0.02, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).