[(1R,2R,4S,7R,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
PubChem CID: 162937556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,7R,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C32H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQTDOKKJTKGBTA-LWUTZTECSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.406 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.248 |
| Compound Name | [(1R,2R,4S,7R,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.400744711627908 |
| Inchi | InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15-,18-,19+,21+,24-,25-,26-,27+,29-,30-,31-,32-/m1/s1 |
| Smiles | CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@H](CC3=O)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients