Beiwutine

• Catalog Number: ACM76918939
• Product Name: Beiwutine
• CAS: 76918-93-9
• Category: Heterocyclic Organic Compound
• Synonyms: 10-Hydroxymesaconitine
• Molecular Weight: 647.7
• Molecular Formula: C₃₃H₄₅NO₁₂
• Canonical SMILES: CC(=O)OC12C3C(C4C5(CN(C3C4(C(CC5O)OC)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
• InChI: InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1
• InChI Key: GPTAWZLFSGYZGC-JDMPSTDXSA-N
• Complexity: 1250
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 14
• Exact Mass: 647.29417587
• Heavy Atom Count: 46
• Hydrogen Bond Acceptor Count: 13
• Hydrogen Bond Donor Count: 4
• Isomeric SMILES: CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
• Monoisotopic Mass: 647.29417587
• Physical State: Powder
• Rotatable Bond Count: 10
• Topological Polar Surface Area: 174 Ų