Hydroxypropyl-β-Cyclodextrin | SBID = 2104 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 464.66
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 12.68
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C105H196O56
M / g/mol: 2353.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: Hydroxypropyl-β-Cyclodextrin
  • Preferred Abbreviation: Hydroxypropyl-β-Cyclodextrin
  • IUPAC Name:
  • CAS:
  • CID: -922
  • InChiKey: DCQLZTSRKLWEAB-ATPGUKNOSA-N
  • InChi: InChI=1S/C105H196O56/c1-50(106)22-127-43-71-78-85(134-29-57(8)113)92(141-36-64(15)120)99(148-71)156-79-72(44-128-23-51(2)107)150-101(94(143-38-66(17)122)86(79)135-30-58(9)114)158-81-74(46-130-25-53(4)109)152-103(96(145-40-68(19)124)88(81)137-32-60(11)116)160-83-76(48-132-27-55(6)111)154-105(98(147-42-70(21)126)90(83)139-34-62(13)118)161-84-77(49-133-28-56(7)112)153-104(97(146-41-69(20)125)91(84)140-35-63(14)119)159-82-75(47-131-26-54(5)110)151-102(95(144-39-67(18)123)89(82)138-33-61(12)117)157-80-73(45-129-24-52(3)108)149-100(155-78)93(142-37-65(16)121)87(80)136-31-59(10)115/h50-126H,22-49H2,1-21H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71-,72-,73-,74-,75+,76+,77+,78-,79-,80-,81-,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96-,97+,98+,99-,100-,101-,102+,103-,104+,105+/m0/s1
  • CanoSmiles: CC(O)COC[C@H]1O[C@H](O[C@H]2[C@H](OCC(C)O)[C@@H](OCC(C)O)[C@@H](O[C@@H]3[C@@H](OCC(O)C)[C@H](OCC(C)O)[C@H](O[C@@H]4[C@@H](OCC(C)O)[C@H](OCC(O)C)[C@H](O[C@@H]5[C@@H](OCC(C)O)[C@H](OCC(C)O)[C@H](O[C@@H]6[C@@H](OCC(O)C)[C@H](OCC(C)O)[C@H]7O[C@H]6COCC(O)C)O[C@H]5COCC(O)C)O[C@H]4COCC(O)C)O[C@H]3COCC(O)C)O[C@@H]2COCC(O)C)[C@H](OCC(O)C)[C@@H](OCC(C)O)[C@@H]1O[C@@H]8[C@H](OCC(C)O)[C@@H](OCC(C)O)[C@H](O7)[C@@H](COCC(O)C)O8
  • IsoSmiles: CC(O)COC[C@H]1O[C@H](O[C@H]2[C@H](OCC(C)O)[C@@H](OCC(C)O)[C@@H](O[C@@H]3[C@@H](OCC(O)C)[C@H](OCC(C)O)[C@H](O[C@@H]4[C@@H](OCC(C)O)[C@H](OCC(O)C)[C@H](O[C@@H]5[C@@H](OCC(C)O)[C@H](OCC(C)O)[C@H](O[C@@H]6[C@@H](OCC(O)C)[C@H](OCC(C)O)[C@H]7O[C@H]6COCC(O)C)O[C@H]5COCC(O)C)O[C@H]4COCC(O)C)O[C@H]3COCC(O)C)O[C@@H]2COCC(O)C)[C@H](OCC(O)C)[C@@H](OCC(C)O)[C@@H]1O[C@@H]8[C@H](OCC(C)O)[C@@H](OCC(C)O)[C@H](O7)[C@@H](COCC(O)C)O8