[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate

C27H37NO11S — CID 164511128

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37NO11S/c1-15(29)34-13-21-22(35-16(2)30)23(36-17(3)31)24(37-18(4)32)25(38-21)40-14-20(19-11-9-8-10-12-19)28-26(33)39-27(5,6)7/h8-12,20-25H,13-14H2,1-7H3,(H,28,33)/t20-,21-,22-,23+,24-,25+/m1/s1
InChIKeyJNUFIPFJLHFAAI-QRCODTGVSA-N
MW583.66 g/mol
LogP3.07
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 164511128) has the molecular formula C27H37NO11S and a molecular weight of 583.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID164511128
Molecular FormulaC27H37NO11S
Molecular Weight583.66 g/mol
Exact Mass583.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37NO11S/c1-15(29)34-13-21-22(35-16(2)30)23(36-17(3)31)24(37-18(4)32)25(38-21)40-14-20(19-11-9-8-10-12-19)28-26(33)39-27(5,6)7/h8-12,20-25H,13-14H2,1-7H3,(H,28,33)/t20-,21-,22-,23+,24-,25+/m1/s1
InChIKeyJNUFIPFJLHFAAI-QRCODTGVSA-N
XLogP3.07
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate (CID 164511128) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is JNUFIPFJLHFAAI-QRCODTGVSA-N. The full InChI is InChI=1S/C27H37NO11S/c1-15(29)34-13-21-22(35-16(2)30)23(36-17(3)31)24(37-18(4)32)25(38-21)40-14-20(19-11-9-8-10-12-19)28-26(33)39-27(5,6)7/h8-12,20-25H,13-14H2,1-7H3,(H,28,33)/t20-,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 583.66 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 164511128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).