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Substance Name: 4-Hydroxymethyl-4-demethylterritrem B
RN: 139122-92-2
InChIKey: PXIKKOJKOBCLTQ-ZCCUTQAASA-N

Note

  • Major metabolite of territrem B by rat liver microsomal fraction.

Molecular Formula

  • C29-H34-O10

Molecular Weight

  • 542.578
 
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Names and Synonyms

Name of Substance

  • 4-Hydroxymethyl-4-demethylterritrem B

Synonyms

  • (4R-(4alpha,4abeta,6aalpha,12abeta,12balpha))-4a,5,6a,12,12a,12b-Hexahydro-4a,12a-dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4H,11H-naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(6H)-dione
  • 4-Hmdm-territrem B
  • 4a,5,6a,12,12a,12b-Hexahydro-4a,12a-dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4H,11H-naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(6H)-dione (4R-(4alpha,4abeta,6aalpha,12abeta,12balpha))-
  • 4beta-Hydroxymethyl-4beta-demethylterritrem B

Systematic Name

  • 4H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(6H)-dione, 4a,5,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-, (4R-(4alpha,4abeta,6aalpha,12abeta,12balpha))-

Registry Numbers

CAS Registry Number

  • 139122-92-2

System Generated Number

  • 0139122922

Structure Descriptors

InChI

1S/C29H34O10/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,30,33-34H,9-10,14-15H2,1-6H3/t25-,26+,27-,28+,29+/m1/s1

InChIKey

PXIKKOJKOBCLTQ-ZCCUTQAASA-N

Smiles

C1[C@@]2([C@@](Oc3c1c(oc(c3)c1cc(c(c(c1)OC)OC)OC)=O)(CC[C@@]1([C@@](C=CC([C@@]21C)=O)(C)CO)O)C)O