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

C27H33NO7S — CID 155515750

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCCCSC1=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O
InChIInChI=1S/C27H33NO7S/c1-4-9-36-18-12-27-11-14-10-17(35-26(14,3)13-27)22(27)25(2,23(18)32)8-7-19(30)28-20-16(29)6-5-15(21(20)31)24(33)34/h5-6,12,14,17,22,29,31H,4,7-11,13H2,1-3H3,(H,28,30)(H,33,34)/t14-,17+,22+,25+,26+,27-/m1/s1
InChIKeyVCAMTUALLIQWTG-WJAHEULDSA-N
MW515.63 g/mol
LogP4.70
Rot. Bonds8

About 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 155515750) has the molecular formula C27H33NO7S and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID155515750
Molecular FormulaC27H33NO7S
Molecular Weight515.63 g/mol
Exact Mass515.20
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESCCCSC1=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O
InChIInChI=1S/C27H33NO7S/c1-4-9-36-18-12-27-11-14-10-17(35-26(14,3)13-27)22(27)25(2,23(18)32)8-7-19(30)28-20-16(29)6-5-15(21(20)31)24(33)34/h5-6,12,14,17,22,29,31H,4,7-11,13H2,1-3H3,(H,28,30)(H,33,34)/t14-,17+,22+,25+,26+,27-/m1/s1
InChIKeyVCAMTUALLIQWTG-WJAHEULDSA-N
XLogP4.70
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 155515750) is 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is CCCSC1=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O.
What is the InChIKey of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is VCAMTUALLIQWTG-WJAHEULDSA-N. The full InChI is InChI=1S/C27H33NO7S/c1-4-9-36-18-12-27-11-14-10-17(35-26(14,3)13-27)22(27)25(2,23(18)32)8-7-19(30)28-20-16(29)6-5-15(21(20)31)24(33)34/h5-6,12,14,17,22,29,31H,4,7-11,13H2,1-3H3,(H,28,30)(H,33,34)/t14-,17+,22+,25+,26+,27-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-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-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 515.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 155515750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).