Cryptophane-A-acid | SBID = 446 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 111.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 10.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 12.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C54H54O12 | ||
| M / g/mol: | 895.0 | ||
| Complexity: | 1230.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical host
- Name: Cryptophane-A-acid
- Preferred Abbreviation: Cryptophane-A acid
- IUPAC Name: 2,9,16,23,30,37-hexamethoxy-11,14,32,35,43,46-hexaoxadecacyclo[22.18.4.37,36.318,31.16,10.115,19.04,41.021,26.028,51.039,48]tetrapentaconta-1,3,6(54),7,9,15,17,19(53),21,23,25,28,30,36,38,41,47,50-octadecaene
- CAS:
- CID: 11332002
- InChiKey: JTGRGVHZSMTDPE-UHFFFAOYSA-N
- InChi: InChI=1S/C54H54O12/c1-55-43-19-31-13-38-26-50-45(57-3)21-33(38)15-39-27-52-44(56-2)20-32(39)14-37(31)25-49(43)61-7-8-62-51-28-40-16-35-23-47(59-5)54(66-12-11-64-52)30-42(35)18-36-24-48(60-6)53(65-10-9-63-50)29-41(36)17-34(40)22-46(51)58-4/h19-30H,7-18H2,1-6H3
- CanoSmiles: COC1=C2C=C3CC4=CC(=C5C=C4CC6=CC(=C(C=C6CC3=C1)OCCOC7=C(C=C8CC9=CC(=C(C=C9CC1=CC(=C(C=C1CC8=C7)OC)OCCO2)OC)OCCO5)OC)OC)OC
- IsoSmiles: COC1=C2C=C3CC4=CC(=C5C=C4CC6=CC(=C(C=C6CC3=C1)OCCOC7=C(C=C8CC9=CC(=C(C=C9CC1=CC(=C(C=C1CC8=C7)OC)OCCO2)OC)OCCO5)OC)OC)OC
