[5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfate
Basic information
- CAS
160335-87-5- Standard SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(O)C(N)O)C(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C(=O)C1(O)C(O)(c2ccc(O)c(OS(=O)(=O)O)c2)C(C)N2C(=O)CC(O)(CC(N)=O)NC(=O)[C@@]21C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O- InChIKey
NTFPVIYHGLEXMD-FWJXJSAQSA-N- Molecular formula
- C51H82N8O21S
- Average molar mass
- 1,175.3 g/mol
- Monoisotopic mass
- 1,174.53152283
Names & identifiers
- Preferred name
- [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfate
- IUPAC
- [5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfate
- English name
- WF 11899A
- Molecular formula
- C51H82N8O21S
- Molecular weight
- 1175.31
Names & synonyms
Proline, 4,5-dihydroxy-N(sup 2)-(1-oxohexadecyl)ornithylthreonyl-4-hydroxyprolyl-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)threonyl-3-hydroxyglutaminyl-3-hydroxy-4-methyl-, cyclic (6-1)-peptide[5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfatePD118832Proline, 4,5-dihydroxy-N2-(1-oxohexadecyl)ornithylthreonyl-4-hydroxyprolyl-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)threonyl-3-hydroxyglutaminyl-3-hydroxy-4-methyl-, cyclic (6->1)-peptideWF 11899AWF-11899AWF11899AMicafungin Impurity 30 (FR 901379)4,5-Dihydroxy-N2-(1-oxohexadecyl)ornithylthreonyl-4-hydroxyprolyl-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]threonyl-3-hydroxyglutaminyl-3-hydroxy-4-methylproline (6-1)-lactam
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 511 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 32
- Heavy atoms
- 81
- Formal charge
- 0
- Complexity
- 2,350
Physicochemical properties
- Density
- 1.48 · 1.48
- pka
- -4.46 · -4.46±0.18(Predicted)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Suppliers9 total
济南百隆化学有限公司[email protected] · [email protected]
LEON (NANJING) BIOTECHNOLOGY CO., LTD.15051830413 · [email protected]
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
南京百鑫德诺生物科技有限公司025-58849295 · [email protected]
南京莱昂生物科技有限公司025-84523390 -127; 17705183659 · [email protected]
上海珀法姆医药科技有限公司+86 18721201413 · [email protected]
南京肽业生物科技有限公司025-58361106-805 15951641583 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
南京美韬医药科技有限公司[email protected] · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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