3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

C34H36N2O8S — CID 155518464

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCNC(=O)/C=C/c1ccc(SC2=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1
InChIInChI=1S/C34H36N2O8S/c1-32(13-12-26(39)36-27-22(37)10-9-21(28(27)40)31(42)43)29-23-14-19-15-34(29,17-33(19,2)44-23)16-24(30(32)41)45-20-7-4-18(5-8-20)6-11-25(38)35-3/h4-11,16,19,23,29,37,40H,12-15,17H2,1-3H3,(H,35,38)(H,36,39)(H,42,43)/b11-6+/t19-,23+,29+,32+,33+,34-/m1/s1
InChIKeyGKEFNRVOBXFWAP-XBOWIBCWSA-N
MW632.74 g/mol
LogP5.11
Rot. Bonds9

About 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 155518464) has the molecular formula C34H36N2O8S and a molecular weight of 632.74 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID155518464
Molecular FormulaC34H36N2O8S
Molecular Weight632.74 g/mol
Exact Mass632.22
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCNC(=O)/C=C/c1ccc(SC2=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1
InChIInChI=1S/C34H36N2O8S/c1-32(13-12-26(39)36-27-22(37)10-9-21(28(27)40)31(42)43)29-23-14-19-15-34(29,17-33(19,2)44-23)16-24(30(32)41)45-20-7-4-18(5-8-20)6-11-25(38)35-3/h4-11,16,19,23,29,37,40H,12-15,17H2,1-3H3,(H,35,38)(H,36,39)(H,42,43)/b11-6+/t19-,23+,29+,32+,33+,34-/m1/s1
InChIKeyGKEFNRVOBXFWAP-XBOWIBCWSA-N
XLogP5.11
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 155518464) is 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is CNC(=O)/C=C/c1ccc(SC2=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1.
What is the InChIKey of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is GKEFNRVOBXFWAP-XBOWIBCWSA-N. The full InChI is InChI=1S/C34H36N2O8S/c1-32(13-12-26(39)36-27-22(37)10-9-21(28(27)40)31(42)43)29-23-14-19-15-34(29,17-33(19,2)44-23)16-24(30(32)41)45-20-7-4-18(5-8-20)6-11-25(38)35-3/h4-11,16,19,23,29,37,40H,12-15,17H2,1-3H3,(H,35,38)(H,36,39)(H,42,43)/b11-6+/t19-,23+,29+,32+,33+,34-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 632.74 g/mol, XLogP of 5.11, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 155518464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).