Pneumocandin B0, 1-[(4R,5R)-5-(2-aminoethoxy)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-

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Basic information

CAS: 150283-06-0
Standard SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](OCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: UGKKYUOAOJQKKH-CYYQKSESSA-N
Molecular formula: C52H87N9O16
Average molar mass: 1,094.3 g/mol
Monoisotopic mass: 1,093.62707772

Names & identifiers

Preferred name: Pneumocandin B0, 1-[(4R,5R)-5-(2-aminoethoxy)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-
IUPAC: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,26R)-21-(2-aminoethoxy)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,26-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Names & synonyms

N-[2-aminoethoxy-[(1R)-3-amino-1-hydroxy-propyl]-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-trihydroxy-[(1R)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamidePneumocandin B0, 1-[(4R,5R)-5-(2-aminoethoxy)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-

Database identifiers

CAS: 150283-06-0
PubChem CID: 462572

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 409 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 18
Rotatable bonds: 23
Heavy atoms: 77
Formal charge: 0
Complexity: 1,900

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Compound notes

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