Casuarinin

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C41H28O26
Molecular Weight	936.6454
Optical Activity	UNSPECIFIED
Additional Stereochemistry	Yes
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0
Stereo Comments	AXIAL, S,S

SHOW SMILES / InChI

Structure Search

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]2[C@@H]5OC(=O)C6=CC(O)=C(O)C(O)=C6C7=C(C=C(O)C(O)=C7O)C(=O)OC[C@H]5OC(=O)C8=CC(O)=C(O)C(O)=C8

InChI

InChIKey=MMQXBTULXAEKQE-LVFBLPLOSA-N

InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C41H28O26
Molecular Weight	936.6454
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 `Wed Apr 02 09:13:13 GMT 2025` Edited by `admin` on `Wed Apr 02 09:13:13 GMT 2025`
Record UNII	S45A8T6Q4C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Casuarinin

Common Name

English

Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4?,5,5?,6,6?-hexahydroxy[1,1?-biphenyl]-2,2?-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15?)-

Preferred Name

English

Code System Code Type Description

FDA UNII

S45A8T6Q4C