Basic information
- CAS
55467-31-7- Standard SMILES
CC[C@@H](C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(O)CCN)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)CC(O)CCCCCC(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)O- InChIKey
FJMFWIVNMAFUOP-NVNAIYOJSA-N- Molecular formula
- C63H103N15O19
- Average molar mass
- 1,374.6 g/mol
- Monoisotopic mass
- 1,373.75546612
Names & identifiers
- Preferred name
- Antibiotic 60-6
- IUPAC
- (3R)-2-[[2-[[2-[[(3R)-2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
- English name
- N2-(3-Hydroxy-10-methyldecanoyl)-D-Asn-D-Val-D-Val-L-Asn-D-Asn-[(4R)-4-hydroxy-L-Lys-]-D-aThr-L-Ser-D-Trp-D-aIle-OH
- Molecular formula
- C63H103N15O19
- Molecular weight
- 1374.6
Names & synonyms
Antibiotic 60-6SCHEMBL30423222Cerexin ACerexin A (9CI)N2-(3-Hydroxy-10-methyldecanoyl)-D-Asn-D-Val-D-Val-L-Asn-D-Asn-[(4R)-4-hydroxy-L-Lys-]-D-aThr-L-Ser-D-Trp-D-aIle-OH
Database identifiers
- CAS
55467-31-7- PubChem CID
- 3085083
Properties
Computed structural properties
- XLogP
- -4.5
- Topological polar surface area
- 580 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 46
- Heavy atoms
- 97
- Formal charge
- 0
- Complexity
- 2,670
Physicochemical properties
- Boiling point
- 868.16 °C · 868.16°C (rough estimate)
- Density
- 1.0584 · 1.0584 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- pka
- 3.39 · 3.39±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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