[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C26H30N2O11S — CID 11767023

IUPAC[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(Cc2cn(C(C)=O)c3ccccc23)=N/O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30N2O11S/c1-13(29)28-11-18(19-8-6-7-9-20(19)28)10-22(27-34)40-26-25(38-17(5)33)24(37-16(4)32)23(36-15(3)31)21(39-26)12-35-14(2)30/h6-9,11,21,23-26,34H,10,12H2,1-5H3/b27-22+/t21-,23-,24+,25-,26+/m1/s1
InChIKeyZGPFCOVGSOTSBB-OLJLKJJNSA-N
MW578.60 g/mol
LogP2.45
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 11767023) has the molecular formula C26H30N2O11S and a molecular weight of 578.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID11767023
Molecular FormulaC26H30N2O11S
Molecular Weight578.60 g/mol
Exact Mass578.16
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(Cc2cn(C(C)=O)c3ccccc23)=N/O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30N2O11S/c1-13(29)28-11-18(19-8-6-7-9-20(19)28)10-22(27-34)40-26-25(38-17(5)33)24(37-16(4)32)23(36-15(3)31)21(39-26)12-35-14(2)30/h6-9,11,21,23-26,34H,10,12H2,1-5H3/b27-22+/t21-,23-,24+,25-,26+/m1/s1
InChIKeyZGPFCOVGSOTSBB-OLJLKJJNSA-N
XLogP2.45
TPSA169.02 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 71315830
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10931316
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 56834555
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 11767023) is [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S/C(Cc2cn(C(C)=O)c3ccccc23)=N/O)[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)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is ZGPFCOVGSOTSBB-OLJLKJJNSA-N. The full InChI is InChI=1S/C26H30N2O11S/c1-13(29)28-11-18(19-8-6-7-9-20(19)28)10-22(27-34)40-26-25(38-17(5)33)24(37-16(4)32)23(36-15(3)31)21(39-26)12-35-14(2)30/h6-9,11,21,23-26,34H,10,12H2,1-5H3/b27-22+/t21-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 578.60 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11767023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).