Heterophylliin B

CAS Registry Number®

135329-62-3

CAS Name

Heterophylliin B

Molecular Formula

C82H56O52

Molecular Mass

1873.29

Cite this Page

Heterophylliin B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=135329-62-3 (retrieved 2024-11-24) (CAS RN: 135329-62-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2

InChIKey

InChIKey=BHQDJISOPBGAEN-UHFFFAOYSA-N

SMILES

OC1=C2C3=C(C(O)C(OC3=O)C(OC(=O)C=4C2=C(O)C(O)=C(O)C4)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(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)C(OC(=O)C%12=CC(O)=C(O)C(O)=C%12)C%13C(O%10)COC(=O)C=%14C(C=%15C(C(=O)O%13)=CC(O)=C(O)C%15O)=C(O)C(O)=C(O)C%14)=O)C=C(O)C(O)=C9O)C7)C(O)=C1O

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(OC(=O)C%12=CC(O)=C(O)C(O)=C%12)C(OC(=O)C%13=CC(O)=C(O)C(O)=C%13)C2OC(=O)C%14=CC(O)=C(O)C(O)=C%14C%15=C(O)C(O)=C(O)C=C1%15

Other Names for this Substance

  • Heterophylliin B
  • Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16→2′:18→2-[4-[6-[[[4,6-O-[(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-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]pyrano[3,2-b][1,5]dioxacycloundecin, neovescalin deriv.
  • 4,7-Methanodibenzo[f,h][1,4]dioxecin, neovescalin deriv.
  • 7H-Dibenzo[g,i][1,5]dioxacycloundecin, neovescalin deriv.

CAS INSIGHTSTM
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