S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate

C31H39NO11S — CID 75171152

IUPACS-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate
SMILESC=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(OC5OC(CO)C(O)C(O)C5O)ccc(C(=O)SC)c4O)C2CC1CC3O
InChIInChI=1S/C31H39NO11S/c1-14-12-31-9-6-20(34)30(2,19(31)10-15(14)11-21(31)35)8-7-22(36)32-23-17(5-4-16(24(23)37)28(41)44-3)42-29-27(40)26(39)25(38)18(13-33)43-29/h4-6,9,15,18-19,21,25-27,29,33,35,37-40H,1,7-8,10-13H2,2-3H3,(H,32,36)
InChIKeyUJCATQYNQHVWJC-UHFFFAOYSA-N
MW633.72 g/mol
LogP1.27
Rot. Bonds8

About S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate

S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate (PubChem CID 75171152) has the molecular formula C31H39NO11S and a molecular weight of 633.72 g/mol. Its IUPAC name is S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate
PubChem CID75171152
Molecular FormulaC31H39NO11S
Molecular Weight633.72 g/mol
Exact Mass633.22
IUPAC NameS-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate
SMILESC=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(OC5OC(CO)C(O)C(O)C5O)ccc(C(=O)SC)c4O)C2CC1CC3O
InChIInChI=1S/C31H39NO11S/c1-14-12-31-9-6-20(34)30(2,19(31)10-15(14)11-21(31)35)8-7-22(36)32-23-17(5-4-16(24(23)37)28(41)44-3)42-29-27(40)26(39)25(38)18(13-33)43-29/h4-6,9,15,18-19,21,25-27,29,33,35,37-40H,1,7-8,10-13H2,2-3H3,(H,32,36)
InChIKeyUJCATQYNQHVWJC-UHFFFAOYSA-N
XLogP1.27
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 51.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate with MolForge

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Related Compounds

2-hydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 134827963
(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
CID 162820842
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
CID 54586932
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 134839875
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
methyl 2-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 11397383
methyl 5-hydroxy-2-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate
CID 85070420
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid
CID 163014337
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate?
The IUPAC name of S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate (CID 75171152) is S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate.
What is the SMILES notation for S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate?
The canonical SMILES for S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate is C=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(OC5OC(CO)C(O)C(O)C5O)ccc(C(=O)SC)c4O)C2CC1CC3O.
What is the InChIKey of S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate?
The InChIKey is UJCATQYNQHVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO11S/c1-14-12-31-9-6-20(34)30(2,19(31)10-15(14)11-21(31)35)8-7-22(36)32-23-17(5-4-16(24(23)37)28(41)44-3)42-29-27(40)26(39)25(38)18(13-33)43-29/h4-6,9,15,18-19,21,25-27,29,33,35,37-40H,1,7-8,10-13H2,2-3H3,(H,32,36).
What are the key properties of S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate?
S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate has a molecular weight of 633.72 g/mol, XLogP of 1.27, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate is sourced from PubChem (CID 75171152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).