(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35S)-3-[(2S,3S,4S,5R,6R)-4-[[(E)-N'-[3-(dimethylamino)propyl]-N-ethyl-carbamimidoyl]amino]-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid
Basic information
- CAS
87263-93-2- Standard SMILES
CCNC(=NCCCN(C)C)N[C@@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]3(O)CC(O)C(C(=O)O)C(C2)O3)O[C@H](C)[C@@H]1O- InChIKey
ULJPJEIXJLBKTH-LRVDGNEZSA-N- Molecular formula
- C55H90N4O17
- Average molar mass
- 1,079.3 g/mol
- Monoisotopic mass
- 1,078.63009742
Names & identifiers
- Preferred name
- (3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35S)-3-[(2S,3S,4S,5R,6R)-4-[[(E)-N'-[3-(dimethylamino)propyl]-N-ethyl-carbamimidoyl]amino]-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid
- IUPAC
- (1S,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R)-33-[(2S,3S,4S,5R,6R)-4-[[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Names & synonyms
N-(N'-(3-Dimethylaminopropyl)N''-ethylguanyl)amphotericin B(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35S)-3-[(2S,3S,4S,5R,6R)-4-[[(E)-N'-[3-(dimethylamino)propyl]-N-ethyl-carbamimidoyl]amino]-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid
Database identifiers
- CAS
87263-93-2- PubChem CID
- 6473754
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 333 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 11
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 1,960
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