3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid

C30H37NO6S — CID 162672038

IUPAC3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC=C1C[C@]23C=C(SC4CCCCC4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
InChIInChI=1S/C30H37NO6S/c1-17-15-30-13-10-18(17)14-23(30)29(2,27(35)22(16-30)38-19-6-4-3-5-7-19)12-11-24(33)31-25-21(32)9-8-20(26(25)34)28(36)37/h8-9,16,18-19,23,32,34H,1,3-7,10-15H2,2H3,(H,31,33)(H,36,37)/t18-,23+,29+,30-/m1/s1
InChIKeyRFRXEYDNDLMBII-CQHLWJJXSA-N
MW539.69 g/mol
LogP6.42
Rot. Bonds7

About 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 162672038) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID162672038
Molecular FormulaC30H37NO6S
Molecular Weight539.69 g/mol
Exact Mass539.23
IUPAC Name3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC=C1C[C@]23C=C(SC4CCCCC4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
InChIInChI=1S/C30H37NO6S/c1-17-15-30-13-10-18(17)14-23(30)29(2,27(35)22(16-30)38-19-6-4-3-5-7-19)12-11-24(33)31-25-21(32)9-8-20(26(25)34)28(36)37/h8-9,16,18-19,23,32,34H,1,3-7,10-15H2,2H3,(H,31,33)(H,36,37)/t18-,23+,29+,30-/m1/s1
InChIKeyRFRXEYDNDLMBII-CQHLWJJXSA-N
XLogP6.42
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid with MolForge

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Related Compounds

2,4-dihydroxy-3-[3-[(1R,5S,8R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 134828048
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
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
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 16755691
2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 102318474
2,4-dihydroxy-3-[3-[(5R,6S,9S,11R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 25111815
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-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-pyridin-2-ylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155565179
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)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 155523096
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
3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 25111816

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 162672038) is 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid is C=C1C[C@]23C=C(SC4CCCCC4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3.
What is the InChIKey of 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is RFRXEYDNDLMBII-CQHLWJJXSA-N. The full InChI is InChI=1S/C30H37NO6S/c1-17-15-30-13-10-18(17)14-23(30)29(2,27(35)22(16-30)38-19-6-4-3-5-7-19)12-11-24(33)31-25-21(32)9-8-20(26(25)34)28(36)37/h8-9,16,18-19,23,32,34H,1,3-7,10-15H2,2H3,(H,31,33)(H,36,37)/t18-,23+,29+,30-/m1/s1.
What are the key properties of 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid?
3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 539.69 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 162672038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).