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Substance Name: Cephalomannine
RN: 71610-00-9
InChIKey: DBXFAPJCZABTDR-WBYYIXQISA-N

Molecular Formula

  • C45-H53-N-O14

Molecular Weight

  • 831.907
 
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Names and Synonyms

Name of Substance

  • Cephalomannine

Synonyms

  • Cephalomannine
  • NSC 318735

Systematic Names

  • Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-
  • Benzenepropanoic acid, alpha-hydroxy-beta-((2-methyl-1-oxo-2-butenyl)amino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(aR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-

Registry Numbers

CAS Registry Number

  • 71610-00-9

System Generated Number

  • 0071610009

Structure Descriptors

InChI

1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey

DBXFAPJCZABTDR-WBYYIXQISA-N

Smiles

C1=2[C@H](C([C@@]3([C@@H]([C@@]4(CO[C@@H]4C[C@@H]3O)OC(=O)C)[C@@H]([C@@](C[C@@H](C2C)OC([C@@H]([C@@H](NC(\C(=C\C)C)=O)c2ccccc2)O)=O)(O)C1(C)C)OC(=O)c1ccccc1)C)=O)OC(=O)C