N-{10-(3-Formylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrophenyl)methoxy]imino}-6a-[(prop-2-en-1-yl)oxy]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}-N-methylquinoline-8-sulfonamide
Basic information
- CAS
5205-36-7- Standard SMILES
C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(C)S(=O)(=O)c1cccc4cccnc14)C32- InChIKey
BNJQLTFAXVWHGO-UHFFFAOYSA-N- Molecular formula
- C51H54N4O11S
- Average molar mass
- 931.1 g/mol
- Monoisotopic mass
- 930.35097972
Names & identifiers
- Preferred name
- N-{10-(3-Formylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrophenyl)methoxy]imino}-6a-[(prop-2-en-1-yl)oxy]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}-N-methylquinoline-8-sulfonamide
- IUPAC
- N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide
- English name
- Acetic acid, bromo-, 1-methylpropyl ester
- Molecular formula
- C6H11BrO2
- Molecular weight
- 195.05434
Names & synonyms
DTXSID20966417N-{10-(3-Formylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrophenyl)methoxy]imino}-6a-[(prop-2-en-1-yl)oxy]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}-N-methylquinoline-8-sulfonamideAcetic acid, bromo-, 1-methylpropyl ester
Database identifiers
- CAS
5205-36-7- PubChem CID
- 5201879
- DTXSID
DTXSID20966417
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 20
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,830
Chemistry & industry
Applications
Usessec-Butyl 2-Bromoacetate is a reagent used in the synthesis of alkamine esters which potentially display antispasmodic, analgetic and anaesthetic properties. Also an impurity of Carfilzomib (C183460), a second-generation proteasome inhibitor that is used as a treatment in relapsed and refractory multiple myeloma.
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