(1S,4R,5R,6S,8R,9S,10S,13S,14R,15R,17R,19S)-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosane-14-carbaldehyde
PubChem CID: 162647436
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| Compound Synonyms | CHEMBL4742688 |
|---|---|
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,5R,6S,8R,9S,10S,13S,14R,15R,17R,19S)-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosane-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHZCCMUDKCWVKQ-TWAHEIIZSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -0.218 |
| Rotatable Bond Count | 2.0 |
| Logd | -2.376 |
| Compound Name | (1S,4R,5R,6S,8R,9S,10S,13S,14R,15R,17R,19S)-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosane-14-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1439632545454557 |
| Inchi | InChI=1S/C26H30O7/c1-23-7-6-16-15(20(23)22-21(30-22)19(23)13-3-4-18(28)29-11-13)5-8-25-10-14-9-17(26(16,25)12-27)32-24(2,31-14)33-25/h3-4,11-12,14-17,19-22H,5-10H2,1-2H3/t14-,15+,16-,17+,19-,20-,21+,22-,23+,24+,25-,26-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@H]1[C@H]4[C@@H]([C@@H]2C5=COC(=O)C=C5)O4)CC[C@@]67[C@@]3([C@H]8C[C@@H](C6)O[C@](O8)(O7)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients