Phenethyl Metabasket | SBID = 1077 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 62
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C112H80O16
M / g/mol: 1681.824
Complexity:
Number of Conformers:

Identifiers

  • Tags: octaacid, typical host
  • Name: Phenethyl Metabasket
  • Preferred Abbreviation: Phenethyl Metabasket
  • IUPAC Name:
  • CAS: 352197-45-6
  • CID: -341
  • InChiKey: XCUHQRHKPGTYKX-UHFFFAOYSA-N
  • InChi: InChI=1S/C112H80O16/c1-5-17-65(18-6-1)33-37-89-93-57-95-90(38-34-66-19-7-2-8-20-66)97-59-99-92(40-36-68-23-11-4-12-24-68)100-60-98-91(39-35-67-21-9-3-10-22-67)96-58-94(89)102-62-104(96)124-111-71-44-84-55-86(46-71)118-78-30-16-32-80(52-78)120-88-48-72-47-87(56-88)119-79-31-15-29-77(51-79)117-85-45-70-43-83(54-85)115-75-27-13-25-73(49-75)113-81-41-69(42-82(53-81)114-74-26-14-28-76(50-74)116-84)109(122-102)121-101(93)61-103(95)123-110(70)125-105(97)63-107(99)127-112(72)128-108(100)64-106(98)126-111/h1-32,41-64,89-92,109-112H,33-40H2
  • CanoSmiles: c1ccc(cc1)CCC1c2cc3c4cc2O[C@@H]2Oc5c1cc1c(c5)O[C@@H]5Oc6c([C@@H]1CCc1ccccc1)cc1[C@H](c7cc(C3CCc3ccccc3)c3O[C@H](O4)c4cc8Oc9cc(Oc%10cc2cc(c%10)Oc2cccc(c2)Oc2cc5cc(c2)Oc2cccc(c2)Oc2cc([C@@H](Oc7c3)Oc1c6)cc(Oc1cc(Oc(c4)c8)ccc1)c2)ccc9)CCc1ccccc1
  • IsoSmiles: [H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC5=CC=CC=C5)([H])C6=CC(O7)=CC(OC8=CC9=CC=C8)=C6)=C%10)=CC%11=C%10O[C@](C%12=CC(O9)=CC(OC%13=CC%14=CC=C%13)=C%12)([H])OC%15=C(C%11([H])CCC%16=CC=CC=C%16)C=C%17C(O[C@](C%18=CC%19=CC(O%14)=C%18)([H])OC%20=CC(O[C@](C%21=CC(OC%22=CC(O%19)=CC=C%22)=CC(OC%23=CC7=CC=C%23)=C%21)([H])OC3=C2)=C4C=C%20[C@]%17([H])CCC%24=CC=CC=C%24)=C%15)CCC%25=CC=CC=C%25