12-Azidocalanolide B

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Basic information

CAS: 183791-91-5
Standard SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3N=[N+]=[N-]
InChIKey: ZMTGNGKSHYMMGE-PZROIBLQSA-N
Molecular formula: C22H25N3O4
Average molar mass: 395.5 g/mol
Monoisotopic mass: 395.18450629

Names & identifiers

Preferred name: 12-Azidocalanolide B
IUPAC: (16S,17R,18S)-18-azido-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

Names & synonyms

12-Azidocalanolide B183791-91-5DTXSID301714792H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 12-azido-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11beta,12beta))-RefChem:78138DTXCID0093970NSC692293CHEMBL138199azido-tetramethyl-propyl-[?]oneNSC-692293(10S,11R,12S)-12-Azido-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 12-azido-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, [10S-(10.alpha.,11.beta.,12.beta.)]-

Database identifiers

CAS: 183791-91-5
PubChem CID: 463378
DTXSID: DTXSID30171479
ChEMBL: CHEMBL138199
Nikkaji: J790.895D

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 59.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 785

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Compound notes

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