(1alpha,6alpha,14alpha,15alpha,16beta)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | CAS No. 3175-95-9

(1alpha,6alpha,14alpha,15alpha,16beta)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

Basic Information

CAS Number

3175-95-9

Molecular Formula

C34H47NO10

Molecular Weight

629.75 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

177-180 ºC

CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

InChI

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

InChIKey

PHASMOUKYDUAOZ-IXLJIIPOSA-N

LogP

1.6773000000000018

Topological Polar Surface Area

133.22 Ų

Hydrogen Bond Donor/Acceptor

2 / 11

Complexity

1180

Safety Information

View Safety Information

Storage Conditions

-20℃

Synonyms & References

English

  • Deoxyaconitine, 3-
  • (1alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
  • s3237
  • 3-Deoxyaconitine
  • 1ST156809
  • CHEMBL2062827
  • 3175-95-9
  • AC-34819
  • [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
  • 8-(acetyloxy)-20-ethyl-13,15alpha-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate
  • CHEBI:132636
  • Deoxyaconitine
  • Aconitane-8,13,14,15-tetrol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1a,6a,14a,15a,16b)-
  • DEOXYACONITINE, 3-(P)
  • Aconitine,deoxy
  • Deoxyaconitine,3-Deoxyaconitine

MDL Number

MFCD00041930

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