(3β,5α)-3-[[O-β-D-Glucopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→6)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethylcholest-8-en-23-one

CAS Registry Number®

865369-05-7
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CAS Name

(3β,5α)-3-[[O-β-D-Glucopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→6)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethylcholest-8-en-23-one

Molecular Formula

C62H102N2O27

Molecular Mass

1307.47

Cite this Page

(3β,5α)-3-[[O-β-D-Glucopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→6)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethylcholest-8-en-23-one.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=865369-05-7 (retrieved 2024-09-22) (CAS RN: 865369-05-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1

InChIKey

InChIKey=IFLLFJMUKCVLRY-KMTMZHINSA-N

SMILES

C[C@@]12C3=C([C@]4([C@](C)(CC3)[C@@]([C@@H](CC(CC(C)(C)O)=O)C)(CC4)[H])[H])CC[C@]1(C(C)(C)[C@@H](O[C@H]5[C@H](O[C@H]6[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]7[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO)O7)O6)[C@@H](O)[C@H](O[C@H]9[C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@@H](CO)O9)CO5)CC2)[H]

Canonical SMILES

O=C(NC1C(O)C(O)C(OC1OC2COC(OC3CCC4(C5=C(CCC4C3(C)C)C6CCC(C(C)CC(=O)CC(O)(C)C)C6(C)CC5)C)C(OC7OC(COC8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C(O)C(O)C7NC(=O)C)C2O)CO)C

Other Names for this Substance

  • Cholest-8-en-23-one, 3-[[O-β-D-glucopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→6)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethyl-, (3β,5α)-
  • (3β,5α)-3-[[O-β-D-Glucopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→6)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethylcholest-8-en-23-one
  • Sarasinoside J