(1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
PubChem CID: 24971179
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VODQWBWAKCQHQJ-NYNYLJNHSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -3.344 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.117 |
| Compound Name | (1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3708982000000014 |
| Inchi | InChI=1S/C29H44O10/c1-13-10-15(37-24(13)34)21(31)14(2)20-22(32)23(33)29(36)17-7-6-16-25(3,4)38-18-11-19(30)39-28(16,18)12-27(17,35)9-8-26(20,29)5/h13-18,20-23,31-33,35-36H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18-,20+,21-,22-,23+,26-,27+,28-,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](OC1=O)[C@@H]([C@H](C)[C@H]2[C@H]([C@@H]([C@]3([C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)C)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients