Simonin IV

CAS Registry Number®

151310-53-1

CAS Name

Simonin IV

Molecular Formula

C68H120O24

Molecular Mass

1321.67

Cite this Page

Simonin IV.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=151310-53-1 (retrieved 2024-11-26) (CAS RN: 151310-53-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3

InChIKey

InChIKey=PIPJWVLVHFNOQG-UHFFFAOYSA-N

SMILES

O(C1C(OC(CCCCCCCCC)=O)C(OC2C(O)C3C(OC2C)OC4C(OC(CCCCC)CCCCCCCCCC(=O)O3)OC(C)C(O)C4O)OC(C)C1OC5C(O)C(O)C(OC(CCCCCCCCCCC)=O)C(C)O5)C6C(O)C(O)C(O)C(C)O6

Canonical SMILES

O=C1OC2C(OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(=O)CCCCCCCCCCC)C(O)C4O)C(OC5OC(C)C(O)C(O)C5O)C3OC(=O)CCCCCCCCC)C2O)OC6C(OC(CCCCC)CCCCCCCCC1)OC(C)C(O)C6O

Other Names for this Substance

  • Hexadecanoic acid, 11-[[O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[6-deoxy-4-O-(1-oxododecyl)-α-L-mannopyranosyl-(1→4)]-O-6-deoxy-2-O-(1-oxodecyl)-α-L-mannopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl]oxy]-, intramol. 1,2′′-ester, (11S)-
  • Hexadecanoic acid, 11-[[O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[6-deoxy-4-O-(1-oxododecyl)-α-L-mannopyranosyl-(1→4)]-O-6-deoxy-2-O-(1-oxodecyl)-α-L-mannopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl]oxy]-, intramol. 1,2′′-ester, (S)-
  • 2H,6H,19H-Dipyrano[2,3-b:2′,3′-e][1,4,7]trioxacyclooctadecin, hexadecanoic acid deriv.
  • Simonin IV

CAS INSIGHTSTM
Hourglass and a clock