2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid
Basic information
- CAS
139203-13-7- Standard SMILES
C/C=C1\NC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)CC(O)C(O)CCCCCCCCCC)COC(=O)C(C(O)CCl)NC(=O)C(C(O)C(=O)O)NC1=O- InChIKey
XQXWAYYRNGIVKZ-PLYROHNOSA-N- Molecular formula
- C50H85ClN12O20
- Average molar mass
- 1,209.7 g/mol
- Monoisotopic mass
- 1,208.5691608
Overview
XQXWAYYRNGIVKZ-PLYROHNOSA-N has been reported in Pseudomonas syringae with data available.
Names & identifiers
- Preferred name
- 2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid
- IUPAC
- 2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
Names & synonyms
2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid
Database identifiers
- CAS
139203-13-7- PubChem CID
- 6475751
Properties
Computed structural properties
- XLogP
- -6.7
- Topological polar surface area
- 542 Ų
- Hydrogen bond donors
- 19
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 27
- Heavy atoms
- 83
- Formal charge
- 0
- Complexity
- 2,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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