(1S,3R,3'S,7R,9R,10S,11S,13R,15R,17R,18S,19S,21S,25S)-11-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
PubChem CID: 46883066
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1078813 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,3'S,7R,9R,10S,11S,13R,15R,17R,18S,19S,21S,25S)-11-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOPUWJSVHVBBGH-BDXSRLIJSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.956 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.463 |
| Compound Name | (1S,3R,3'S,7R,9R,10S,11S,13R,15R,17R,18S,19S,21S,25S)-11-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2055952000000016 |
| Inchi | InChI=1S/C29H36O11/c1-12-9-28(38-23(12)35)18-13(2)21(33)24(3)5-6-26-10-27-16(8-17(32)37-27)36-25(4,11-30)19(27)15(31)7-14(26)22(34)29(39-26,40-28)20(18)24/h12-16,18-20,30-31H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,18-,19-,20-,24-,25-,26-,27-,28-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@H]6C[C@@H]([C@H]7[C@](O[C@H]8[C@]7(C[C@@]6(O5)CC4)OC(=O)C8)(C)CO)O)C)C)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients