Cancentrine
(1'R,2'S,3R,5'S,13'R)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one
Also Known As: Cancentrine|(1'R,4R,4aS,6aS,11bR)-6'-Hydroxy-5',8,8'-trimethoxy-3-methyl-1,2,3,4,4a,5,11',12'-octahydro-2'H,6aH-spiro[4,11-methano[1]benzofuro[3',2':2,3]cyclopenta[1,2-c]pyridine-6,1'-[7]oxa[12a]azacyclopenta[gh]pleiaden]-2'-one
| Molecular Formula | C36H34N2O7 |
|---|---|
| Molecular Weight | 606.2366 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 606.2366 |
| Monoisotopic Mass | 606.2366 |
| Heavy Atoms | 45 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 29477-90-5 |
|---|---|
| SMILES | CN1CC[C@@]23[C@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC |
| InChIKey | XWPPHGONALRWBY-DJGZAFAGSA-N |
Product Overview
Cancentrine (CAS 29477-90-5), with molecular formula C36H34N2O7 and molecular weight 606.2366 g/mol. IUPAC: (1'R,2'S,3R,5'S,13'R)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one.
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