tetra-peri-methyl phenethyl metabasket | SBID = 1208 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 24 | ||
| 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-peri-methyl phenethyl metabasket
- Preferred Abbreviation: tpMe-PE-MB
- IUPAC Name:
- CAS:
- CID: -398
- InChiKey: KOHOATLMWQZYJJ-UHFFFAOYSA-N
- InChi: InChI=1S/C116H88O16/c1-65-33-77-49-78(34-65)118-86-42-74-44-88(54-86)120-80-36-67(3)38-82(51-80)122-90-46-76-48-92(56-90)124-84-40-68(4)39-83(52-84)123-91-47-75-45-89(55-91)121-81-37-66(2)35-79(50-81)119-87-43-73(41-85(53-87)117-77)113-125-105-61-106-98-57-97(105)93(29-25-69-17-9-5-10-18-69)99-58-101-95(31-27-71-21-13-7-14-22-71)103-60-104-96(32-28-72-23-15-8-16-24-72)102-59-100(94(98)30-26-70-19-11-6-12-20-70)108(128-114(74)126-106)63-110(102)130-116(76)132-112(104)64-111(103)131-115(75)129-109(101)62-107(99)127-113/h5-24,33-64,93-96,113-116H,25-32H2,1-4H3
- CanoSmiles: Cc1cc2Oc3cc4Oc5cc(Oc6cc7Oc8cc(Oc9cc%10Oc%11cc(Oc%12cc(Oc(c1)c2)cc(c%12)[C@H]1Oc2cc%12O[C@@H](c(c3)c4)Oc3cc4O[C@@H](c(c6)c7)Oc6c7[C@@H](c4cc3C(c%12cc2C(c2c(O1)cc1O[C@H](c(c%10)c9)Oc(c([C@H](c1c2)CCc1ccccc1)c7)c6)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)cc(c%11)C)cc(c8)C)cc(c5)C
- IsoSmiles: CC1=CC(OC2=CC(OC3=CC4=CC(C)=C3)=CC([C@]5([H])OC6=C([C@](CCC7=CC=CC=C7)([H])C8=CC9=C(O[C@@](OC(C(C([H])9CCC%10=CC=CC=C%10)=C%11)=C%12)([H])C%13=CC(O4)=CC(OC%14=CC%15=CC(C)=C%14)=C%13)C=C8O5)C=C(C(O[C@@](C%16=CC%17=CC(O%18)=C%16)([H])OC%19=C%20)=C6)[C@@](CCC%21=CC=CC=C%21)([H])C%19=CC%22=C%20O[C@@](C%23=CC(O%15)=CC(OC%24=CC%18=CC(C)=C%24)=C%23)([H])OC%12=C%11C%22([H])CCC%25=CC=CC=C%25)=C2)=CC(O%17)=C1
