PEDUNCULAGIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H24O22
Molecular Weight	784.5412
Optical Activity	UNSPECIFIED
Additional Stereochemistry	Yes
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0
Stereo Comments	AXIAL, S

SHOW SMILES / InChI

Structure Search

SMILES

O[C@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]2[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C7=C(O)C(O)=C(O)C=C7C(=O)O[C@@H]15

InChI

InChIKey=IYMHVUYNBVWXKH-HUMDKZJCSA-N

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/t14-,27-,28+,29-,34+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C34H24O22
Molecular Weight	784.5412
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 12:01:47 GMT 2023` Edited by `admin` on `Sat Dec 16 12:01:47 GMT 2023`
Record UNII	1KN18B7Y0X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PEDUNCULAGIN

Common Name

English

.ALPHA.-PEDUNCULAGIN

Common Name

English

GLUCOPYRANOSE, CYCLIC 2,3:4,6-BIS(4,4',5,5',6,6'-HEXAHYDROXYDIPHENATE), .ALPHA.-D-

Systematic Name

English

D-GLUCOSE, CYCLIC 2,3:4,6-BIS((1S)-4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE)

Systematic Name

English

D-GLUCOSE, CYCLIC 2,3:4,6-BIS(4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE), (2(S),4(S))-

Systematic Name

English

Code System Code Type Description

CAS

7045-42-3