RAUNESCINE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H36N2O8.H2O
Molecular Weight	582.6414
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.COC(=O)[C@@H]1[C@@H](O)[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=CC=C5)[C@H]3C[C@H]12)OC(=O)C6=CC(OC)=C(OC)C(OC)=C6

InChI

InChIKey=LLGVIGSLFVWBOJ-HZGKCDBDSA-N

InChI=1S/C31H36N2O8.H2O/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4;/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3;1H2/t17-,20+,22-,23-,26+,28+;/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	C31H36N2O8
Molecular Weight	564.6261
Charge	0
Count

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

Approval Year

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:45:49 GMT 2025` Edited by `admin` on `Mon Mar 31 22:45:49 GMT 2025`
Record UNII	ADC3TWU42R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RAUNESCINE MONOHYDRATE [MI]

Preferred Name

English

RAUNESCINE MONOHYDRATE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

6105-85-7