[(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Basic information
- Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Cl)c2)N(C)C(=O)[C@@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@H](C)OC1=O- InChIKey
XBMVIECAUHGESJ-RXDILXCRSA-N- Molecular formula
- C40H62ClN9O15S
- Average molar mass
- 976.5 g/mol
- Monoisotopic mass
- 975.3774612
Overview
XBMVIECAUHGESJ-RXDILXCRSA-N has been reported in Microcystis with data available.
Names & identifiers
- Preferred name
- [(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
- IUPAC
- [(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Database identifiers
- PubChem CID
- 155802409
- DTXSID
DTXSID701296510
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 369 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 15
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,870
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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