α-3',4'-anhydrovinblastine radical

Chemical Formula:

C₄₆H₅₆N₄O₈

Molecular Weight:

792.97 Daltons

Monoisotopic Mass:

792.4098147952 Daltons

SMILES:

CCC7(=CC6(CC(C(=O)OC)(C5(=CC4(C13(CC[N+]2([CH]1C(CC)(C=CC2)C(OC(=O)C)C(C(OC)=O)(O)[CH]3N(C)C=4C=C(OC)5)))))C8(=C(CC[N+](C6)C7)C9(C(N8)=CC=CC=9))))

InChI:

1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/q+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1

InChIKey:

PVLUNCFMFFOPIJ-DOVUUNBWSA-N

Databases

MetaCyc: CPD-21576

PubChem (CID): 135398035