QUININE TANNATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C76H52O46.C20H24N2O2
Molecular Weight	2025.6152
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C3=C4C=C(OC)C=CC4=NC=C3.OC5=CC(=CC(O)=C5O)C(=O)OC6=CC(=CC(O)=C6O)C(=O)OC[C@H]7O[C@@H](OC(=O)C8=CC(O)=C(O)C(OC(=O)C9=CC(O)=C(O)C(O)=C9)=C8)[C@H](OC(=O)C%10=CC(O)=C(O)C(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)=C%10)[C@@H](OC(=O)C%12=CC(O)=C(O)C(OC(=O)C%13=CC(O)=C(O)C(O)=C%13)=C%12)[C@@H]7OC(=O)C%14=CC(O)=C(O)C(OC(=O)C%15=CC(O)=C(O)C(O)=C%15)=C%14

InChI

InChIKey=FTEUFQHIUIDNGC-XQBSTWNSSA-N

InChI=1S/C76H52O46.C20H24N2O2/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h1-20,52,63-65,76-101H,21H2;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t52-,63-,64+,65-,76+;13-,14-,19-,20+/m10/s1

HIDE SMILES / InChI

Molecular Formula	C76H52O46
Molecular Weight	1701.1985
Charge	0
Count

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

Molecular Formula	C20H24N2O2
Molecular Weight	324.4168
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 10:11:55 UTC 2023` Edited by `admin` on `Sat Dec 16 10:11:55 UTC 2023`
Record UNII	26MX5YAL2R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

QUININE TANNATE

Common Name

English

CINCHONAN-9-OL, 6'-METHOXY-, (8.ALPHA.,9R)-, TANNIN COMPLEXES

Common Name

English

Code System Code Type Description

PUBCHEM

165411887

Created by admin on Sat Dec 16 10:11:55 UTC 2023 , Edited by admin on Sat Dec 16 10:11:55 UTC 2023

PRIMARY

FDA UNII

26MX5YAL2R

Created by admin on Sat Dec 16 10:11:55 UTC 2023 , Edited by admin on Sat Dec 16 10:11:55 UTC 2023

PRIMARY

ChEMBL

CHEMBL2107907

Created by admin on Sat Dec 16 10:11:55 UTC 2023 , Edited by admin on Sat Dec 16 10:11:55 UTC 2023

PRIMARY

CAS

1407-83-6

Created by admin on Sat Dec 16 10:11:55 UTC 2023 , Edited by admin on Sat Dec 16 10:11:55 UTC 2023

PRIMARY