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

C26H33NO11S2 — CID 16724929

IUPACmethyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=S)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H33NO11S2/c1-14(39)27-22-20(35-16(3)29)12-26(25(32)33-6,40-19-10-8-7-9-11-19)38-24(22)23(37-18(5)31)21(36-17(4)30)13-34-15(2)28/h7-11,20-24H,12-13H2,1-6H3,(H,27,39)/t20-,21+,22+,23+,24+,26+/m0/s1
InChIKeyHAPXKUWGGYOOCB-RLKHCHHESA-N
MW599.68 g/mol
LogP2.10
Rot. Bonds11

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

methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 16724929) has the molecular formula C26H33NO11S2 and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID16724929
Molecular FormulaC26H33NO11S2
Molecular Weight599.68 g/mol
Exact Mass599.15
IUPAC Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=S)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H33NO11S2/c1-14(39)27-22-20(35-16(3)29)12-26(25(32)33-6,40-19-10-8-7-9-11-19)38-24(22)23(37-18(5)31)21(36-17(4)30)13-34-15(2)28/h7-11,20-24H,12-13H2,1-6H3,(H,27,39)/t20-,21+,22+,23+,24+,26+/m0/s1
InChIKeyHAPXKUWGGYOOCB-RLKHCHHESA-N
XLogP2.10
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 16724929) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=S)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is HAPXKUWGGYOOCB-RLKHCHHESA-N. The full InChI is InChI=1S/C26H33NO11S2/c1-14(39)27-22-20(35-16(3)29)12-26(25(32)33-6,40-19-10-8-7-9-11-19)38-24(22)23(37-18(5)31)21(36-17(4)30)13-34-15(2)28/h7-11,20-24H,12-13H2,1-6H3,(H,27,39)/t20-,21+,22+,23+,24+,26+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 16724929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).