Heterophylliin C
CAS Registry Number®
CAS Name
Heterophylliin CMolecular Formula
C82H54O52Molecular Mass
1871.28Cite this Page
Heterophylliin C. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=135308-98-4 (retrieved ) (CAS RN: 135308-98-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2
InChIKey
InChIKey=WUZNCOSZTLIRDF-UHFFFAOYSA-N
SMILES
O=C1C=2C=3C=4C(C(=O)OC(C(C(O)C2C(O)=C(O)C3O)O1)C5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C=7C(C=8C(C(=O)O5)=CC(O)=C(O)C8O)=C(O)C(O)=C(OC9=C(C(OC%10C%11C(C%12C(O%10)COC(=O)C=%13C(C=%14C(C(=O)O%12)=CC(O)=C(O)C%14O)=C(O)C(O)=C(O)C%13)OC(=O)C=%15C(C=%16C(C(=O)O%11)=CC(O)=C(O)C%16O)=C(O)C(O)=C(O)C%15)=O)C=C(O)C(O)=C9O)C7)=CC(O)=C(O)C4O
Canonical SMILES
O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3OC=4C=C5C(=O)OCC(OC(=O)C6=CC(O)=C(O)C(O)=C6)C(OC(=O)C7=CC(O)=C(O)C(O)=C7C5=C(O)C4O)C8OC(=O)C9=CC(O)=C(O)C(O)=C9C%10=C(O)C(O)=C(O)C%11=C%10C(=O)OC8C%11O)C%12OC(=O)C%13=CC(O)=C(O)C(O)=C%13C%14=C(O)C(O)=C(O)C=C%14C(=O)OC%12C2OC(=O)C%15=CC(O)=C(O)C(O)=C%15C%16=C(O)C(O)=C(O)C=C1%16
Other Names for this Substance
- Heterophylliin C
- Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16→2′:18→2-[4-[6-[[[2,3:4,6-bis-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-β-D-glucopyranosyl]oxy]carbonyl]-2,3,4-trihydroxyphenoxy]-4′,5,5′,6,6′-pentahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 17-(3,4,5-trihydroxybenzoate), stereoisomer
- Dibenzo[g,i]dibenzo[6′,7′:8′,9′][1,4]dioxecino[2′,3′:4,5]pyrano[3,2-b][1,5]dioxacycloundecin, neovescalin deriv.
- 7H-Dibenzo[g,i][1,5]dioxacycloundecin, neovescalin deriv.
- 4,7-Methanodibenzo[f,h][1,4]dioxecin, neovescalin deriv.