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Substance Name: Daturadiol
RN: 41498-79-7
InChIKey: JYNBNJRQZZSLPN-NYVWVNPOSA-N

Note

  • Pentacyclic triterpene isolated from Datura innoxia Mill. (Solanaceae).

Molecular Formula

  • C30-H50-O2

Molecular Weight

  • 442.723
 
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Names and Synonyms

Name of Substance

  • Daturadiol

Systematic Name

  • Olean-12-ene-3,6-diol, (3beta,6beta)-

Registry Numbers

CAS Registry Number

  • 41498-79-7

System Generated Number

  • 0041498797

Structure Descriptors

InChI

1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1

InChIKey

JYNBNJRQZZSLPN-NYVWVNPOSA-N

Smiles

C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]1CC(CC2)(C)C)C