- InChI
- InChI=1S/C25H35NO3/c1-16(2)6-8-18-12-20(13-19(24(18)27)9-7-17(3)4)25(28)29-23-14-21-10-11-22(15-23)26(21)5/h6-7,12-13,21-23,27H,8-11,14-15H2,1-5H3/t21-,22+,23+
- InChI Key
- MYEROKWORYNFGZ-JKHIJQBDSA-N
- Formula
- C25H35NO3
- SMILES
-
CC(C)=CCc1cc(C(=O)OC2CC3CCC(C2
)N3C)cc(CC=C(C)C)c1O - Molecular Weight1
- 397.55
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | -6.71 | Crippen Calculated Property | |
| logPoct/wat | 5.192 | Crippen Calculated Property | |
| McVol | 332.320 | ml/mol | McGowan Calculated Property |
| Inp | [3042.00; 3042.00] |
|
|
| Inp | 3042.00 | NIST | |
| Inp | 3042.00 | NIST |
Similar Compounds
Find more compounds similar to Merresectine C.
Sources
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