Basic information
- Standard SMILES
C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCCC(=O)CCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O- InChIKey
MUPONHUIXXXUHO-KLTDWDBASA-N- Molecular formula
- C59H100N12O17
- Average molar mass
- 1,249.5 g/mol
- Monoisotopic mass
- 1,248.73293977
Overview
Minutibetaamide E is a keratan 6'-sulfate and an azamacrocycle.
Names & identifiers
- Preferred name
- Minutissamide E
- IUPAC
- 3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Names & synonyms
Minutissamide E3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-((S)-13-oxohexadecan-2-yl)dotriacontahydro-1H-pyrrolo(2,1-c)(1,4,7,10,13,16,19,22,25,28)decaazacyclohentriacontin-19-yl)propanamide3-((3R,4R,7S,13S,16S,19S,22R,25S,28S,33aS,E)-28-(2-amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis((R)-1-hydroxyethyl)-7-isopropyl-25-((R)-1-methoxyethyl)-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-((S)-13-oxohexadecan-2-yl)dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl)propanamide3-((3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis((1R)-1-hydroxyethyl)-6-((1R)-1-methoxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-((2S)-13-oxohexadecan-2-yl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo(29.3.0)tetratriacontan-12-yl)propanamide
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 447 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 24
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 2,460
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…