2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid

C39H37NO8S — CID 155519285

IUPAC2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
SMILESCOc1ccc(C#Cc2cccc(SC3=C[C@]45C[C@H]6C[C@H](O[C@@]6(C)C4)[C@H]5[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C3=O)c2)cc1
InChIInChI=1S/C39H37NO8S/c1-37(16-15-31(42)40-32-28(41)14-13-27(33(32)43)36(45)46)34-29-18-24-19-39(34,21-38(24,2)48-29)20-30(35(37)44)49-26-6-4-5-23(17-26)8-7-22-9-11-25(47-3)12-10-22/h4-6,9-14,17,20,24,29,34,41,43H,15-16,18-19,21H2,1-3H3,(H,40,42)(H,45,46)/t24-,29+,34+,37+,38+,39-/m1/s1
InChIKeyMOFJJAHTADJTHZ-MUUGBZRDSA-N
MW679.79 g/mol
LogP6.76
Rot. Bonds8

About 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid

2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid (PubChem CID 155519285) has the molecular formula C39H37NO8S and a molecular weight of 679.79 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
PubChem CID155519285
Molecular FormulaC39H37NO8S
Molecular Weight679.79 g/mol
Exact Mass679.22
IUPAC Name2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
SMILESCOc1ccc(C#Cc2cccc(SC3=C[C@]45C[C@H]6C[C@H](O[C@@]6(C)C4)[C@H]5[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C3=O)c2)cc1
InChIInChI=1S/C39H37NO8S/c1-37(16-15-31(42)40-32-28(41)14-13-27(33(32)43)36(45)46)34-29-18-24-19-39(34,21-38(24,2)48-29)20-30(35(37)44)49-26-6-4-5-23(17-26)8-7-22-9-11-25(47-3)12-10-22/h4-6,9-14,17,20,24,29,34,41,43H,15-16,18-19,21H2,1-3H3,(H,40,42)(H,45,46)/t24-,29+,34+,37+,38+,39-/m1/s1
InChIKeyMOFJJAHTADJTHZ-MUUGBZRDSA-N
XLogP6.76
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid (CID 155519285) is 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid is COc1ccc(C#Cc2cccc(SC3=C[C@]45C[C@H]6C[C@H](O[C@@]6(C)C4)[C@H]5[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C3=O)c2)cc1.
What is the InChIKey of 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The InChIKey is MOFJJAHTADJTHZ-MUUGBZRDSA-N. The full InChI is InChI=1S/C39H37NO8S/c1-37(16-15-31(42)40-32-28(41)14-13-27(33(32)43)36(45)46)34-29-18-24-19-39(34,21-38(24,2)48-29)20-30(35(37)44)49-26-6-4-5-23(17-26)8-7-22-9-11-25(47-3)12-10-22/h4-6,9-14,17,20,24,29,34,41,43H,15-16,18-19,21H2,1-3H3,(H,40,42)(H,45,46)/t24-,29+,34+,37+,38+,39-/m1/s1.
What are the key properties of 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid has a molecular weight of 679.79 g/mol, XLogP of 6.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 155519285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).