7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

• ChemBase ID: 128844
• Molecular Formular: C34H24O22
• Molecular Mass: 784.54116
• Monoisotopic Mass: 784.07592241
• SMILES: C1C2C(C3C(C(O2)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O3)O)O)O)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
• Canonical SMILES: OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O
• InChI: InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2
• InChIKey: IYMHVUYNBVWXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^2,^1^9.0^5,^1^0.0^1^1,^1^6.0^2^6,^3^1.0^3^2,^3^7]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
• IUPAC Traditional name: 7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^2,^1^9.0^5,^1^0.0^1^1,^1^6.0^2^6,^3^1.0^3^2,^3^7]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
• Synonyms: Pedunculagin

Database IDs

• PubChem SID: 162223148
• PubChem CID: 492391; 442688
• Wikipedia Title: Pedunculagin

CALCULATED PROPERTIES

• Acid pKa: 7.2507887
• H Acceptors: 18
• H Donor: 13
• LogD (pH = 5.5): 1.9462095
• LogD (pH = 7.4): 1.4394286
• Log P: 1.9538354
• Molar Refractivity: 177.1386 cm^3
• Polarizability: 70.16922 Å^3
• Polar Surface Area: 377.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false