(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 129238
• Molecular Formular: C116H76O74
• Molecular Mass: 2653.80024
• Monoisotopic Mass: 2652.21838431
• SMILES: c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@H](O1)COC(=O)c1cc(c(c(c1c1c(c(c(c(c1O)O)O)Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@H]4[C@H]([C@H]5[C@H](O1)COC(=O)c1cc(c(c(c1c1c(c(c(c(c1O)O)O)O[C@H]1[C@H]6[C@H]([C@H]7[C@H](O1)COC(=O)c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O7)O)O)O)OC(=O)c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O6)O)O)O)C(=O)O5)O)O)O)OC(=O)c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O4)O)O)O)C(=O)O3)O)O)O)OC(=O)c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)c(O[C@@H]1O[C@@H]2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)O)O)c(O)c(c3O)O)O)O
• InChI: InChI=1S/C116H76O74/c117-30-1-18(2-31(118)61(30)130)100(158)189-115-98-95(183-107(165)25-10-38(125)66(135)76(145)50(25)53-28(110(168)186-98)13-41(128)69(138)79(53)148)90-45(177-115)16-173-103(161)21-6-34(121)71(140)81(150)55(21)57-59(112(170)180-90)92(87(156)85(154)83(57)152)175-43-4-19(3-32(119)62(43)131)101(159)190-116-99-96(184-108(166)26-11-39(126)67(136)77(146)51(26)54-29(111(169)187-99)14-42(129)70(139)80(54)149)91-46(178-116)17-174-104(162)22-7-35(122)72(141)82(151)56(22)58-60(113(171)181-91)93(88(157)86(155)84(58)153)188-114-97-94(182-106(164)24-9-37(124)65(134)75(144)49(24)52-27(109(167)185-97)12-40(127)68(137)78(52)147)89-44(176-114)15-172-102(160)20-5-33(120)63(132)73(142)47(20)48-23(105(163)179-89)8-36(123)64(133)74(48)143/h1-14,44-46,89-91,94-99,114-157H,15-17H2/t44-,45-,46-,89-,90-,91-,94+,95+,96+,97-,98-,99-,114+,115+,116+/m1/s1
• InChIKey: SCUOTXCAXJHPJQ-DFBBAVCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-{[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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(16),12,14,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate
• Synonyms: Raspberry ellagitannin

Database IDs

• PubChem SID: 162223532
• PubChem CID: 71308261
• Chemspider ID: 28190825
• Wikipedia Title: Raspberry_ellagitannin

CALCULATED PROPERTIES

• Acid pKa: 5.896864
• H Acceptors: 59
• H Donor: 41
• LogD (pH = 5.5): 9.074656
• LogD (pH = 7.4): 7.204471
• Log P: 9.222226
• Molar Refractivity: 599.349 cm^3
• Polarizability: 236.25774 Å^3
• Polar Surface Area: 1243.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false