(2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 129178
• Molecular Formular: C27H22O18
• Molecular Mass: 634.45278
• Monoisotopic Mass: 634.08061386
• SMILES: Oc1cc(cc(O)c1O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)c3[C@H](O)[C@H]1OC(=O)c23
• Canonical SMILES: O[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@@H](O)c3c(O)c(c2O)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
• InChIKey: JYPJJOONMBTTAR-MEZSAOBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
• Synonyms: Punicacortein B

Database IDs

• PubChem SID: 162223475
• PubChem CID: 20056239
• Chemspider ID: 16738326
• Wikipedia Title: Punicacortein_B

CALCULATED PROPERTIES

• Acid pKa: 7.373833
• H Acceptors: 15
• H Donor: 12
• LogD (pH = 5.5): 0.10302405
• LogD (pH = 7.4): -0.2734299
• Log P: 0.10876672
• Molar Refractivity: 143.0007 cm^3
• Polarizability: 56.062843 Å^3
• Polar Surface Area: 321.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false