HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

HCID 178782883
NotesReactions
Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
88824-28-6
Standard SMILES
CC[C@]12C=C([C@@H]3C=C[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN3[C@@H]46)CN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChIKey
UAMRAMXGKGINMS-MRKSVKKXSA-N
Molecular formula
C42H46N4O4
Average molar mass
670.8 g/mol

Overview

Voafrine B has been reported in Voacanga africana with data available.

Names & identifiers

Preferred name
methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
IUPAC
methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
English name
(5α,5'α,8'α,12β,12'β,19α,19'α)-2,2',3,3',6,6',7,7'-Octadehydro-7,8'-biaspidospermidine-3,3'-dicarboxylic acid dimethyl ester
Molecular formula
C42H46N4O4
Molecular weight
670.84

Names & synonyms

SCHEMBL30045890Voafrine B[7,8'-Biaspidospermidine]-3,3'-dicarboxylic acid, 2,2',3,3',6,6',7,7'-octadehydro-, 3,3'-dimethyl ester, (5α,12R,19α)-(5'α,8'α,12'R,19'α)-

Database identifiers

CAS
88824-28-6
Nikkaji
J265.075D

Properties

Computed structural properties

XLogP
6.1
Topological polar surface area
83.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
50
Formal charge
0
Complexity
1,650

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes