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

C35H38N2O8S — CID 155511594

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCN(C)C(=O)/C=C/c1cccc(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)c1
InChIInChI=1S/C35H38N2O8S/c1-33(13-12-26(39)36-28-23(38)10-9-22(29(28)41)32(43)44)30-24-15-20-16-35(30,18-34(20,2)45-24)17-25(31(33)42)46-21-7-5-6-19(14-21)8-11-27(40)37(3)4/h5-11,14,17,20,24,30,38,41H,12-13,15-16,18H2,1-4H3,(H,36,39)(H,43,44)/b11-8+/t20-,24+,30+,33+,34+,35-/m1/s1
InChIKeyLLULEIWBVOFRGO-IIBHXTEASA-N
MW646.76 g/mol
LogP5.46
Rot. Bonds9

About 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 155511594) has the molecular formula C35H38N2O8S and a molecular weight of 646.76 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID155511594
Molecular FormulaC35H38N2O8S
Molecular Weight646.76 g/mol
Exact Mass646.23
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCN(C)C(=O)/C=C/c1cccc(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)c1
InChIInChI=1S/C35H38N2O8S/c1-33(13-12-26(39)36-28-23(38)10-9-22(29(28)41)32(43)44)30-24-15-20-16-35(30,18-34(20,2)45-24)17-25(31(33)42)46-21-7-5-6-19(14-21)8-11-27(40)37(3)4/h5-11,14,17,20,24,30,38,41H,12-13,15-16,18H2,1-4H3,(H,36,39)(H,43,44)/b11-8+/t20-,24+,30+,33+,34+,35-/m1/s1
InChIKeyLLULEIWBVOFRGO-IIBHXTEASA-N
XLogP5.46
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.46
H-Bond Donors ≤ 54
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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 155511594) is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is CN(C)C(=O)/C=C/c1cccc(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)c1.
What is the InChIKey of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is LLULEIWBVOFRGO-IIBHXTEASA-N. The full InChI is InChI=1S/C35H38N2O8S/c1-33(13-12-26(39)36-28-23(38)10-9-22(29(28)41)32(43)44)30-24-15-20-16-35(30,18-34(20,2)45-24)17-25(31(33)42)46-21-7-5-6-19(14-21)8-11-27(40)37(3)4/h5-11,14,17,20,24,30,38,41H,12-13,15-16,18H2,1-4H3,(H,36,39)(H,43,44)/b11-8+/t20-,24+,30+,33+,34+,35-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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 646.76 g/mol, XLogP of 5.46, 9 rotatable bonds, 4 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)-3-[3-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-5,9-dimethyl-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 155511594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).