EPIRUBICINOL GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H39NO17
Molecular Weight	721.6593
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(C[C@H](N)[C@@H](O[C@]2([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](C)O1)O[C@H]3C[C@@](O)(CC4=C(O)C5=C(C(=O)C6=C(OC)C=CC=C6C5=O)C(O)=C34)[C@@H](O)CO

InChI

InChIKey=RNWJVHMQGJRPRU-NMGQKHMTSA-N

InChI=1S/C33H39NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15-17,26-30,32,35-36,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,16-,17-,26-,27-,28+,29-,30-,32+,33-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C33H39NO17
Molecular Weight	721.6593
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:09:36 UTC 2023` Edited by `admin` on `Sat Dec 16 16:09:36 UTC 2023`
Record UNII	S79Z6XJ3KG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EPIRUBICINOL GLUCURONIDE

Common Name

English

(2S,3S,4S,5R,6R)-6-((2S,3R,4S,6R)-4-AMINO-6-(((1S,3S)-3-((1S)-1,2-DIHYDROXYETHYL)-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-2,4-DIHYDRO-1H-TETRACEN-1-YL)OXY)-2-METHYL-TETRAHYDROPYRAN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Systematic Name

English

Code System Code Type Description

PUBCHEM

156596629

Created by admin on Sat Dec 16 16:09:36 UTC 2023 , Edited by admin on Sat Dec 16 16:09:36 UTC 2023

PRIMARY

FDA UNII

S79Z6XJ3KG

Created by admin on Sat Dec 16 16:09:36 UTC 2023 , Edited by admin on Sat Dec 16 16:09:36 UTC 2023

PRIMARY

Related Record Type Details


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EPIRUBICIN

PARENT -> METABOLITE

Comments:

The mean metabolite/parent AUC ratio is about 25% for epirubicinol glucuronide