N-Demethylnicaustrine
AlkaPlorer ID: AK084616
Synonym: '(+)-N-Demethylnicaustrine'
IUPAC Name: [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
Structure
SMILES: CN[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](OC(=O)C3=CC=CN=C3)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]2[C@@]12CO2)C3(C)C)C1=CC=CC=C1
InChI: InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+,31-,32-,35+,36+,37-,38-,41+,42+/m0/s1
InChIKey: MYTZQCJTTCFLHG-AIFYPXJKSA-N
Source
Properties Information
Molecule Weight: 760.8810000000001
TPSA？: 168.95
MolLogP？: 5.226200000000004
Number of H-Donors: 1
Number of H-Acceptors: 13
RingCount: 6
Activities Information
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