(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
PubChem CID: 46188198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HODNQANMGOWBRL-SSAZNBGUSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.964 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.37 |
| Compound Name | (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5573014000000027 |
| Inchi | InChI=1S/C29H36O10/c1-14(7-16-8-15(2)25(34)36-16)24(33)26(3)11-22(32)37-23-17-5-6-19-27(4,13-30)38-20-9-21(31)39-29(19,20)12-28(17,35)10-18(23)26/h7-8,14,17-20,23,30,35H,5-6,9-13H2,1-4H3/b16-7-/t14-,17+,18-,19-,20+,23+,26+,27-,28-,29+/m0/s1 |
| Smiles | CC1=C/C(=C/[C@H](C)C(=O)[C@@]2(CC(=O)O[C@H]3[C@@H]2C[C@]4([C@@H]3CC[C@H]5[C@](O[C@H]6[C@]5(C4)OC(=O)C6)(C)CO)O)C)/OC1=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients