Product Code

TRC-E888900

Product Format

Neat

Molecular Formula

C30H44Na2O14

Molecular Weight

674.65

Product Categories

TRC, API Reference Standards & Research Materials, Pharmaceutical Toxicology Reference Materials

Product Type

Metabolite, API

Alternate CAS Number

Parent Compound: 434-22-0

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

5a-Estrane-3b,17a-diol Bis(b-D-glucuronide) Disodium Salt

Molecular Formula

C30H44Na2O14

Molecular Weight

674.65

Accurate Mass

674.25

SMILES

[H][C@H]12[C@@]([C@@H](CC[C@H2]3[O][C@@H]4O[C@H](C(O[Na])=O)[C@@H](O)[C@H](O)[C@H]4O)([H])[C@]3(C)CC2)([H])CC[C@@H]5([H])C[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O[Na])=O)O6)CC[C@]15[H]

InChI

InChI=1S/C30H46O14.2Na/c1-30-9-8-14-13-5-3-12(41-28-22(35)18(31)20(33)24(43-28)26(37)38)10-11(13)2-4-15(14)16(30)6-7-17(30)42-29-23(36)19(32)21(34)25(44-29)27(39)40;;/h11-25,28-29,31-36H,2-10H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29+,30-;;/m0../s1

IUPAC

sodium (2S,2'S,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(((3S,5S,8R,9R,10S,13S,14S,17R)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl)bis(oxy))bis(3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate)

Alternate CAS Number

Parent Compound: 434-22-0

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

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5alpha-Estrane-3beta,17alpha-diol Bis(beta-D-glucuronide) Disodium

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