D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4′S,5′R,6S,7aR)-decahydro-3,3a,4-trihydroxy-4′-[(4-hydroxybenzoyl)oxy]-5′-methylspiro[benzofuran-2(3H),2′-[2H]pyran]-6-carboxylate]

CAS Registry Number®

294864-88-3

CAS Name

D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4′S,5′R,6S,7aR)-decahydro-3,3a,4-trihydroxy-4′-[(4-hydroxybenzoyl)oxy]-5′-methylspiro[benzofuran-2(3H),2′-[2H]pyran]-6-carboxylate]

Molecular Formula

C35H49NO19

Molecular Mass

787.76

Cite this Page

D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4′S,5′R,6S,7aR)-decahydro-3,3a,4-trihydroxy-4′-[(4-hydroxybenzoyl)oxy]-5′-methylspiro[benzofuran-2(3H),2′-[2H]pyran]-6-carboxylate].   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=294864-88-3 (retrieved 2024-11-13) (CAS RN: 294864-88-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    187-191 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/t13-,16+,18+,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,32+,33+,34+,35-/m1/s1

InChIKey

InChIKey=SOPCBMVDCMSEPI-JZHPPEKPSA-N

SMILES

O[C@H]1[C@@]2(O[C@]3([C@]1(O)[C@@H](O)C[C@H](C(O[C@H]4[C@H](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](O)C4)=O)C3)[H])C[C@H](OC(=O)C6=CC=C(O)C=C6)[C@H](C)CO2

Canonical SMILES

O=C(OC1CC2(OCC1C)OC3CC(C(=O)OC4CC(O)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5NC(=O)C)CC(O)C3(O)C2O)C6=CC=C(O)C=C6

Other Names for this Substance

  • D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4′S,5′R,6S,7aR)-decahydro-3,3a,4-trihydroxy-4′-[(4-hydroxybenzoyl)oxy]-5′-methylspiro[benzofuran-2(3H),2′-[2H]pyran]-6-carboxylate]
  • Phyllanthusol A
  • Phyllanthacidoid A

CAS INSIGHTSTM
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