Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine | SBID = 331 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C72H128O48
M / g/mol: 1761.77
Complexity:
Number of Conformers:

Identifiers

  • Tags: carbohydrate, macrocycle, typical host
  • Name: Octa-(6-O-(1-ethoxypropan-2-ol))-γ-Cyclodextrine
  • Preferred Abbreviation: Octa-(6-O-(1-ethoxypropan-2-ol))-γ-CD
  • IUPAC Name:
  • CAS:
  • CID: -58
  • InChiKey: JVFGXECLSQXABC-COVCRBTKSA-N
  • InChi: InChI=1S/C72H128O48/c1-25(73)9-97-17-33-57-41(81)49(89)65(105-33)114-58-34(18-98-10-26(2)74)107-67(51(91)43(58)83)116-60-36(20-100-12-28(4)76)109-69(53(93)45(60)85)118-62-38(22-102-14-30(6)78)111-71(55(95)47(62)87)120-64-40(24-104-16-32(8)80)112-72(56(96)48(64)88)119-63-39(23-103-15-31(7)79)110-70(54(94)46(63)86)117-61-37(21-101-13-29(5)77)108-68(52(92)44(61)84)115-59-35(19-99-11-27(3)75)106-66(113-57)50(90)42(59)82/h25-96H,9-24H2,1-8H3/t25?,26?,27?,28?,29?,30?,31?,32?,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-,59-,60-,61-,62+,63+,64+,65-,66?,67-,68-,69-,70+,71+,72+/m0/s1
  • CanoSmiles: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O6)[C@H](COCC(O)C)O5)[C@H](COCC(O)C)O4)[C@H](COCC(O)C)O3)[C@@H](COCC(O)C)O2)[C@@H](COCC(O)C)O[C@@H]1O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]9[C@@H](O)[C@H](O)C6O[C@H]9COCC(O)C)O[C@H]8COCC(O)C)O[C@@H]7COCC(O)C
  • IsoSmiles: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O6)[C@H](COCC(C)O)O5)[C@H](COCC(C)O)O4)[C@H](COCC(O)C)O3)[C@@H](COCC(O)C)O2)[C@@H](COCC(O)C)O[C@@H]1O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]9[C@@H](O)[C@H](O)C6O[C@H]9COCC(C)O)O[C@H]8COCC(O)C)O[C@@H]7COCC(O)C