2-[(3S,4S,5S,6S)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one

• ChemBase ID: 129624
• Molecular Formular: C30H42O7
• Molecular Mass: 514.65028
• Monoisotopic Mass: 514.29305368
• SMILES: O=c1c2c(oc(c1C)CC[C@H](C)[C@H](OC)[C@H](C)[C@@H](OC)/C=C/C=C/C(=C/C)/C)c(O)c(OC)cc2OC
• Canonical SMILES: C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)\C
• InChI: InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/t19-,21+,22-,29-/m0/s1
• InChIKey: UZHDGDDPOPDJGM-DQMXKZNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S,5S,6S)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-[(3S,4S,5S,6S)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
• Synonyms: Stigmatellin

Database IDs

• CAS Number: 91682-96-1
• PubChem SID: 162223914
• PubChem CID: 447884
• CHEMBL: 486556
• Chemspider ID: 394850
• MeSH Name: Stigmatellin
• Wikipedia Title: Stigmatellin

CALCULATED PROPERTIES

• Acid pKa: 9.058063
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.6586766
• LogD (pH = 7.4): 5.6494274
• Log P: 5.658796
• Molar Refractivity: 150.6702 cm^3
• Polarizability: 56.904724 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false