RAUNESCINE MONOACETATE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H38N2O9.H2O
Molecular Weight	624.6781
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of RAUNESCINE MONOACETATE MONOHYDRATE

Structure Search

SMILES

O.COC(=O)[C@H]1[C@H]2C[C@H]3N(CCC4=C3NC5=C4C=CC=C5)C[C@H]2C[C@@H](OC(=O)C6=CC(OC)=C(OC)C(OC)=C6)[C@@H]1OC(C)=O

InChI

InChIKey=OBIWUSFXSAIPMN-VIBIEJAYSA-N

InChI=1S/C33H38N2O9.H2O/c1-17(36)43-31-27(44-32(37)18-12-25(39-2)30(41-4)26(13-18)40-3)14-19-16-35-11-10-21-20-8-6-7-9-23(20)34-29(21)24(35)15-22(19)28(31)33(38)42-5;/h6-9,12-13,19,22,24,27-28,31,34H,10-11,14-16H2,1-5H3;1H2/t19-,22+,24-,27-,28+,31+;/m1./s1

HIDE SMILES / InChI

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

Molecular Formula	C33H38N2O9
Molecular Weight	606.6628
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:45:13 GMT 2025` Edited by `admin` on `Mon Mar 31 22:45:13 GMT 2025`
Record UNII	5B6R206APK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RAUNESCINE MONOACETATE MONOHYDRATE [MI]

Preferred Name

English

RAUNESCINE MONOACETATE MONOHYDRATE

Common Name

English

YOHIMBAN-16-CARBOXYLIC ACID, 17-(ACETYLOXY)-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, MONOHYDRATE, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-

Systematic Name

English

(3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-17-HYDROXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, MONOACETATE MONOHYDRATE

Systematic Name

English

Code System Code Type Description

MERCK INDEX

m450