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Substance Name: Orthosphenic acid
RN: 86632-20-4
InChIKey: JPAXVSRGFJVPEU-XCIUXINDSA-N

Note

  • Isolated from Tripterygium wilfordii.

Molecular Formula

  • C30-H45-O5

Molecular Weight

  • 488.7042
 
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Names and Synonyms

Name of Substance

  • Orthosphenic acid

Systematic Name

  • 2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-

Registry Numbers

CAS Registry Number

  • 86632-20-4

System Generated Number

  • 0086632204

Structure Descriptors

InChI

1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1

InChIKey

JPAXVSRGFJVPEU-XCIUXINDSA-N

Smiles

C[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@](C)(CC[C@]6(C)CC[C@]45C)C(=O)O)[C@@H]2C[C@@H](O)[C@]1(O)OC3