(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
PubChem CID: 134842910
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ZFXZLDAKWUSRFA-OYMUWRRYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.2148952000000017 |
| Inchi | InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)35)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,39-18)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,18+,19+,20-,25-,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)OC1=O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H36O11 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients