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Substance Name: Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, monobenzoate (ester) 3-(2-methyl-2-butenoate)
RN: 1301-64-0
InChIKey: XKXQJLBOJWMPPK-ONEAYXJBSA-N

Molecular Formula

  • C39-H53-N-O10

Molecular Weight

  • 695.8447
 
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Names and Synonyms

Synonyms

  • 4,9-Epoxycevane-3,4,12,14,16,17,20-heptol monobenzoate (ester) 3-(2-methyl-2-butenoate)
  • Benzoylcevadine

Systematic Name

  • Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, monobenzoate (ester) 3-(2-methyl-2-butenoate)

Registry Numbers

CAS Registry Number

  • 1301-64-0

System Generated Number

  • 0001301640

Structure Descriptors

InChI

1S/C39H53NO10/c1-20-9-12-29-35(5,45)31-25(18-40(29)17-20)37(47)19-38-28(36(37,46)16-26(31)41)11-10-27-34(38,4)14-13-30(39(27,48)50-38)49-33(44)24-8-6-7-23(15-24)21(2)22(3)32(42)43/h6-8,15,20,25-31,41,45-48H,9-14,16-19H2,1-5H3,(H,42,43)/b22-21+/t20-,25+,26?,27?,28?,29-,30?,31?,34-,35+,36?,37?,38?,39?/m0/s1

InChIKey

XKXQJLBOJWMPPK-ONEAYXJBSA-N

Smiles

C[C@H]1CC[C@H]2[C@@](C3[C@@H](CN2C1)C4(CC56C(C4(CC3O)O)CCC7[C@@]5(CCC(C7(O6)O)OC(=O)c8cccc(c8)/C(=C(\C)/C(=O)O)/C)C)O)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo unreported > 303mg/kg (303mg/kg)   Berichte der Deutschen Chemischen Gesellschaft. Vol. 37, Pg. 1946, 1904.