Secotenuifolide A
PubChem CID: 44557566
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| Compound Synonyms | SECOTENUIFOLIDE A, methyl (E)-2-((1R)-1-hydroxy-2-oxopropyl)heptacos-2-enoate, methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]heptacos-2-enoate, Methyl (2E)-2-((1S)-1-hydroxy-2-oxopropyl)heptacos-2-enoic acid, Methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoic acid, CHEMBL1078158, 1187955-77-6 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]heptacos-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.4 |
| Molecular Formula | C31H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTQSGVCMOOHGNW-DHDJNVLLSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -6.574 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.507 |
| Compound Name | Secotenuifolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 494.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.9125662 |
| Inchi | InChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all