(1S,2S,4R,5R,6R,9S,10R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
PubChem CID: 101574747
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4R,5R,6R,9S,10R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFHVUESNLUCHRX-JEJUOMORSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.952 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.123 |
| Compound Name | (1S,2S,4R,5R,6R,9S,10R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8943137428571443 |
| Inchi | InChI=1S/C24H30O11/c1-7(2)14-11-8(5-10(26)32-14)23(3)18-16(15(11)34-21-13(28)12(27)9(25)6-31-21)35-22(30)24(18,4)19(29)17-20(23)33-17/h5,7,9,12-13,15-21,25,27-29H,6H2,1-4H3/t9-,12+,13-,15-,16-,17-,18-,19+,20-,21+,23-,24-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients