12-Amino-7,8-dihydrocalanolide B

HCID 463379

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Basic information

CAS: 183791-92-6
Standard SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@@H](C)[C@H](C)[C@@H]3N
InChIKey: TXGOMXPLDAJWBS-PZROIBLQSA-N
Molecular formula: C22H29NO4
Average molar mass: 371.5 g/mol
Monoisotopic mass: 371.20965841

Names & identifiers

Preferred name: 12-Amino-7,8-dihydrocalanolide B
IUPAC: (16S,17R,18S)-18-amino-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)-tetraen-4-one

Names & synonyms

12-Amino-7,8-dihydrocalanolide B183791-92-6NSC6922862H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 12-amino-7,8,11,12-tetrahydro-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11beta,12beta))-12-Aminocalanolide B12-Amino-7,8-dihydro-CHEMBL448418DTXSID40171480NSC-692286(10S,11R,12S)-12-Amino-6,6,10,11-tetramethyl-4-propyl-7,8,11,12-tetrahydro-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-amino-7,8,11,12-tetrahydro-6,6,10,11-tetramethyl-4-propyl-, [10S-(10.alpha.,11.beta.,12.beta.)]-

Database identifiers

CAS: 183791-92-6
PubChem CID: 463379
DTXSID: DTXSID40171480
ChEMBL: CHEMBL448418
Nikkaji: J790.897K

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 27
Formal charge: 0
Complexity: 630

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