Aureobasidin E
Basic information
- CAS
127785-66-4- Standard SMILES
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C([C@@H](O)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O- InChIKey
CCOLHNQBJDUNIC-IJYBSRRDSA-N- Molecular formula
- C60H92N8O12
- Average molar mass
- 1,117.4 g/mol
- Monoisotopic mass
- 1,116.6834704
Overview
Aureobasidin E has been reported in Aureobasidium pullulans with data available.
Names & identifiers
- Preferred name
- Aureobasidin E
- IUPAC
- (6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2R)-butan-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
- English name
- Brn 5474688
- Molecular formula
- C60H92N8O12
- Molecular weight
- 1117.41888
Names & synonyms
Aureobasidin E127785-66-4Aureobasidin A, 3-(erythro-beta-hydroxy-N-methyl-L-phenylalanine)-RefChem:916493(6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis((2R)-butan-2-yl)-3-((S)-hydroxy(phenyl)methyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo(25.3.0)triacontane-2,5,8,11,14,17,20,23,26-nononeBRN 54746883-(beta-Hydroxy-N-methyl-L-phenylalanine)aureobasidin AAureobasidin A, 3-(beta-hydroxy-N-methyl-L-phenylalanine)-SCHEMBL30118420144302-34-1
Database identifiers
- CAS
127785-66-4、144302-34-1- PubChem CID
- 197282
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 256 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 80
- Formal charge
- 0
- Complexity
- 2,140
Physicochemical properties
- EWG's Food Scores
- 1 · 1
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Related reactions
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Compound notes
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