methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C47H55NO17S — CID 132917157

About methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 132917157) has the molecular formula C47H55NO17S and a molecular weight of 938.01 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 132917157
• Molecular Formula: C47H55NO17S
• Molecular Weight: 938.01 g/mol
• Exact Mass: 937.32
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OC)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](N=C=S)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C47H55NO17S/c1-29(49)57-27-38(61-31(3)51)41(62-32(4)52)42-39(48-28-66)36(60-30(2)50)22-47(64-42,46(53)55-6)65-43-40(58-24-34-18-12-8-13-19-34)37(26-56-23-33-16-10-7-11-17-33)63-45(54-5)44(43)59-25-35-20-14-9-15-21-35/h7-21,36-45H,22-27H2,1-6H3/t36-,37+,38+,39+,40-,41+,42+,43-,44+,45+,47-/m0/s1
• InChIKey: NCWKCEBVPAYSHP-BCOWWIKVSA-N
• XLogP: 4.62
• TPSA: 208.47 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 132917157) is methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OC)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](N=C=S)[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)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is NCWKCEBVPAYSHP-BCOWWIKVSA-N. The full InChI is InChI=1S/C47H55NO17S/c1-29(49)57-27-38(61-31(3)51)41(62-32(4)52)42-39(48-28-66)36(60-30(2)50)22-47(64-42,46(53)55-6)65-43-40(58-24-34-18-12-8-13-19-34)37(26-56-23-33-16-10-7-11-17-33)63-45(54-5)44(43)59-25-35-20-14-9-15-21-35/h7-21,36-45H,22-27H2,1-6H3/t36-,37+,38+,39+,40-,41+,42+,43-,44+,45+,47-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 938.01 g/mol, XLogP of 4.62, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 132917157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).