OUABAIN OCTAHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H44O12.8H2O
Molecular Weight	728.7747
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.O.O.O.O.O.[H][C@@]6(O[C@H]1C[C@@H](O)[C@]2(CO)[C@@]3([H])[C@H](O)C[C@]4(C)[C@H](CC[C@]4(O)[C@]3([H])CC[C@]2(O)C1)C5=CC(=O)OC5)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O

InChI

InChIKey=TYBARJRCFHUHSN-DMJRSANLSA-N

InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1

HIDE SMILES / InChI

Molecular Formula	C29H44O12
Molecular Weight	584.6525
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	14 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:48:26 UTC 2023` Edited by `admin` on `Fri Dec 15 18:48:26 UTC 2023`
Record UNII	1K0J875G48
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

OUABAIN OCTAHYDRATE

Common Name

English

NSC-757425

Code

English

STROPHOPERM

Brand Name

English

CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, OCTAHYDRATE, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-

Common Name

English

ACOCANTHERIN OCTAHYDRATE

Common Name

English

STRODIVAL

Brand Name

English

PUROSTROPHAN

Brand Name

English

Code System Code Type Description

EPA CompTox

DTXSID7040730