Basic information
- CAS
117582-92-0- Standard SMILES
CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1- InChIKey
YVOFDUHVTLZRBY-CLRFZDQZSA-N- Molecular formula
- C41H60N2O7
- Average molar mass
- 692.9 g/mol
- Monoisotopic mass
- 692.44005226
Overview
Lejimalide B is a member of formamides, a macrolide and an ether. It has a role as an antineoplastic agent and a marine metabolite. It is functionally related to a L-serine.
Names & identifiers
- Preferred name
- Iejimalide B
- IUPAC
- (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
Names & synonyms
Iejimalide B7AT5FEX4Z8NSC-727699(2S)-N-((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl)-2-methylhexa-2,4-dienyl)-2-formamido-3-hydroxypropanamide(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamideRefChem:923299(2S)-N-((2E,4E)-5-((4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl)-2-methylhexa-2,4-dienyl)-2-formamido-3-hydroxypropanamide117582-92-0IEJIMALIDE B, (-)-CHEBI:77759Q27147352N-{(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl}-N(2)-formyl-L-serinamide
Show more names
PROPANAMIDE, N-((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-DIMETHOXY-3,12,18,21,23-PENTAMETHYL-24-OXOOXACYCLOTETRACOSA-4,6,11,13,17,19,22-HEPTAEN-2-YL)-2-METHYL-2,4-HEXADIEN-1-YL)-2-(FORMYLAMINO)-3-HYDROXY-, (2S)-
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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