Tetra-endo-methyl phenethyl metabasket | SBID = 1211 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
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: C116H88O16
M / g/mol: 1737.93032
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Tetra-endo-methyl phenethyl metabasket
  • Preferred Abbreviation: TEM-PE-MB
  • IUPAC Name:
  • CAS:
  • CID: -399
  • InChiKey: ARIBHWVGEYHHIW-UHFFFAOYSA-N
  • InChi: InChI=1S/C116H88O16/c1-65-97-29-17-30-98(65)118-78-46-74-48-80(54-78)120-100-32-19-34-102(67(100)3)122-82-50-76-52-84(56-82)124-104-36-20-35-103(68(104)4)123-83-51-75-49-81(55-83)121-101-33-18-31-99(66(101)2)119-79-47-73(45-77(53-79)117-97)113-125-105-61-106-90-57-89(105)85(41-37-69-21-9-5-10-22-69)91-58-93-87(43-39-71-25-13-7-14-26-71)95-60-96-88(44-40-72-27-15-8-16-28-72)94-59-92(86(90)42-38-70-23-11-6-12-24-70)108(128-114(74)126-106)63-110(94)130-116(76)132-112(96)64-111(95)131-115(75)129-109(93)62-107(91)127-113/h5-36,45-64,85-88,113-116H,37-44H2,1-4H3
  • CanoSmiles: Cc1c2cccc1Oc1cc3cc(c1)Oc1cccc(c1C)Oc1cc4[C@H]5Oc6cc7O[C@@H]3Oc3cc8O[C@H]9c%10cc(O2)cc(c%10)Oc2cccc(c2C)Oc2cc([C@@H]%10Oc%11cc(O9)c9C(c8cc3C(c7cc6[C@H](CCc3ccccc3)c3cc([C@@H](c%11c9)CCc6ccccc6)c(O%10)cc3O5)CCc3ccccc3)CCc3ccccc3)cc(c2)Oc2cccc(Oc(c1)c4)c2C
  • IsoSmiles: [H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC5=CC=CC=C5)([H])C6=CC(O7)=CC(OC8=C(C)C9=CC=C8)=C6)=C%10)=CC%11=C%10O[C@](C%12=CC(O9)=CC(OC%13=C(C)C%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=C(C)C(O%19)=CC=C%22)=CC(OC%23=C(C)C7=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