tetra-endo-methyl octa acid cavitand | SBID = 1047 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 37
PubChem TPSA/Å2: 477.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 15.7
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 32.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3:
Sum Formula: C100H72O32
M / g/mol: 1785.6
Complexity: 3490.0
Number of Conformers: 0.0

Identifiers

  • Tags: typical host
  • Name: tetra-endo-methyl octa acid cavitand
  • Preferred Abbreviation: TEMOA
  • IUPAC Name:
  • CAS: 1283607-17-9
  • CID: 122198561
  • InChiKey: MVNXUSDPYWFWLZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
  • CanoSmiles: CC1=C2C3=CC4=C1OC5C6=CC7=CC(=C6)OC8=CC(=CC(=C8)C(=O)O)OC9=CC1=CC(=C9)C6OC8=C(C=C(C4CCC(=O)O)C(=C8C)O5)C(C4=C(O6)C(=C5C(=C4)C(C4=C6C(=C(C(=C4)C3CCC(=O)O)OC(O2)C2=CC(=CC(=C2)OC2=CC(=CC(=C2)C(=O)O)OC2=CC(=CC(=C2)C(O5)O6)OC2=CC(=CC(=C2)C(=O)O)O1)OC1=CC(=CC(=C1)C(=O)O)O7)C)CCC(=O)O)C)CCC(=O)O
  • IsoSmiles: CC1=C2C3=CC4=C1OC5C6=CC7=CC(=C6)OC8=CC(=CC(=C8)C(=O)O)OC9=CC1=CC(=C9)C6OC8=C(C=C(C4CCC(=O)O)C(=C8C)O5)C(C4=C(O6)C(=C5C(=C4)C(C4=C6C(=C(C(=C4)C3CCC(=O)O)OC(O2)C2=CC(=CC(=C2)OC2=CC(=CC(=C2)C(=O)O)OC2=CC(=CC(=C2)C(O5)O6)OC2=CC(=CC(=C2)C(=O)O)O1)OC1=CC(=CC(=C1)C(=O)O)O7)C)CCC(=O)O)C)CCC(=O)O