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Substance Name: Petuniasterone A
RN: 114175-99-4
InChIKey: GOWJWMZOBOZFNW-PFJJNEJOSA-N

Note

  • From petunia hybrido VILM.

Molecular Formula

  • C32-H46-O6-S

Molecular Weight

  • 558.7754
 
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Names and Synonyms

Name of Substance

  • Petuniasterone A

Systematic Name

  • 2,7,8-Trioxabicyclo(3.2.1)octane-1-ethanethioic acid, 3-((7alpha,20S)-7-hydroxy-3-oxopregna-1,4-dien-20-yl)-5,6,6-trimethyl-, S-methyl ester, (1S-exo)-

Registry Numbers

CAS Registry Number

  • 114175-99-4

System Generated Number

  • 0114175994

Structure Descriptors

InChI

1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21-,22?,23?,24-,25?,27?,29+,30-,31?,32?/m1/s1

InChIKey

GOWJWMZOBOZFNW-PFJJNEJOSA-N

Smiles

C[C@H]([C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C)C5CC6(C(OC(O5)(O6)CC(=O)SC)(C)C)C