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

C30H37NO7S — CID 155513801

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=C(SC5CCCCC5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C30H37NO7S/c1-28(11-10-22(33)31-23-19(32)9-8-18(24(23)34)27(36)37)25-20-12-16-13-30(25,15-29(16,2)38-20)14-21(26(28)35)39-17-6-4-3-5-7-17/h8-9,14,16-17,20,25,32,34H,3-7,10-13,15H2,1-2H3,(H,31,33)(H,36,37)/t16-,20+,25+,28+,29+,30-/m1/s1
InChIKeySCJVPWAHQLDWRY-BSZAXCLYSA-N
MW555.69 g/mol
LogP5.63
Rot. Bonds7

About 3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 155513801) has the molecular formula C30H37NO7S and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 CID155513801
Molecular FormulaC30H37NO7S
Molecular Weight555.69 g/mol
Exact Mass555.23
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=C(SC5CCCCC5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C30H37NO7S/c1-28(11-10-22(33)31-23-19(32)9-8-18(24(23)34)27(36)37)25-20-12-16-13-30(25,15-29(16,2)38-20)14-21(26(28)35)39-17-6-4-3-5-7-17/h8-9,14,16-17,20,25,32,34H,3-7,10-13,15H2,1-2H3,(H,31,33)(H,36,37)/t16-,20+,25+,28+,29+,30-/m1/s1
InChIKeySCJVPWAHQLDWRY-BSZAXCLYSA-N
XLogP5.63
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.63
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)-3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 155513801) is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 C[C@]12C[C@@]34C=C(SC5CCCCC5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-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 SCJVPWAHQLDWRY-BSZAXCLYSA-N. The full InChI is InChI=1S/C30H37NO7S/c1-28(11-10-22(33)31-23-19(32)9-8-18(24(23)34)27(36)37)25-20-12-16-13-30(25,15-29(16,2)38-20)14-21(26(28)35)39-17-6-4-3-5-7-17/h8-9,14,16-17,20,25,32,34H,3-7,10-13,15H2,1-2H3,(H,31,33)(H,36,37)/t16-,20+,25+,28+,29+,30-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 555.69 g/mol, XLogP of 5.63, 7 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)-3-cyclohexylsulfanyl-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 155513801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).