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Substance Name: Ophirapstanol trisulfate
RN: 162232-39-5
InChIKey: AWEJMHFFJIHOBO-GMYSSTHYSA-K

Note

  • Isolated from the deep water sponge Topsentia ophiraphidites.

Molecular Formula

  • C31-H56-O12-S3.3Na

Molecular Weight

  • 736.936
 
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Names and Synonyms

Name of Substance

  • Ophirapstanol trisulfate

Synonyms

  • 25-(1-Methylethyl)ergostane-2,3,6-triol tris(hydrogen sulfate), trisodium salt, (2beta,3alpha,6alpha,24xi)-
  • Ophirapstanol trisulfate.3Na

Systematic Name

  • Ergostane-2,3,6-triol, 25-(1-methylethyl)-, tris(hydrogen sulfate), trisodium salt, (2beta,3alpha,6alpha,24xi)-

Registry Numbers

CAS Registry Number

  • 162232-39-5

System Generated Number

  • 0162232395

Molecular Formulas

Molecular Formula

  • C31-H56-O12-S3.3Na

Molecular Formula Fragments

  • C31-H56-O12-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C31H56O12S3.Na/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7;/h18-28H,9-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);/q;+1/p-3/t19-,20?,21+,22-,23+,24+,25?,26+,27+,28+,30-,31-;/m1./s1

InChIKey

AWEJMHFFJIHOBO-GMYSSTHYSA-K

Smiles

S(=O)(=O)(O[C@@H]1[C@@H](OS(=O)([O-])=O)C[C@@]2([C@@H]([C@@H](OS(=O)(=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2([C@@H]([C@@H](CC[C@@H](C(C)(C)C(C)C)C)C)CC[C@@H]32)C)C1)C)[O-].[Na+]