methyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate
PubChem CID: 16736881
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| Compound Synonyms | CHEMBL376170 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C30H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJNBDGQEQVFVTG-ZGWHAFSYSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.663 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.13 |
| Compound Name | methyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.382870400000001 |
| Inchi | InChI=1S/C30H34O10/c1-12-19-22-21(13(2)26(35)37-22)39-30-23(19)28(5,24(12)33)7-8-29(40-30)11-14-17(10-18(32)36-6)38-27(3,4)20(14)16(31)9-15(29)25(30)34/h9,12-13,17,19,21-23H,7-8,10-11H2,1-6H3/t12-,13-,17+,19+,21+,22+,23-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)CC7=C(C(=O)C=C6C5=O)C(O[C@@H]7CC(=O)OC)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients