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Methylcarboxylate-substituted Calix[4]arene | SBID = 1574 | Compound |
Custom Molecule
Structure
Molecular Properties
Interactions: |
6
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PubChem TPSA/Å2: |
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Ertl TPSA/Å2: |
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Hydrophilicity (PubChem XLogP): |
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Hydrophilicity (Cheng XLogP3): |
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Charge: |
0.0 |
Number of H-Bond Donors: |
4.0 |
Number of H-Bond Acceptors: |
12.0 |
Number of Stereogenic Bonds (E/Z): |
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Number of Stereogenic Atoms (R/S): |
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3D Volume/Å3: |
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Sum Formula: |
C36H32O12 |
M / g/mol: |
656.63208 |
Complexity: |
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Number of Conformers: |
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Identifiers
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Tags:
typical host, macrocycle, calixarene
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Name:
Methylcarboxylate-substituted Calix[4]arene
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Preferred Abbreviation:
Cx4-CH2COOH
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IUPAC Name:
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CAS:
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CID:
-629
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InChiKey:
HELAFFZHUIFFAR-UHFFFAOYSA-N
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InChi:
InChI=1S/C36H32O12/c37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40/h1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
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CanoSmiles:
OC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)O)ccc1)OCC(=O)O
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IsoSmiles:
O=C(COC1=C2C=CC=C1CC3=CC=CC(CC4=CC=CC(CC(C=CC=C5C2)=C5OCC(O)=O)=C4OCC(O)=O)=C3OCC(O)=O)O