(1R,7S,9S,10R,12S,13R)-13-hydroxy-4,9-dimethyl-13-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID: 42604489
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,7S,9S,10R,12S,13R)-13-hydroxy-4,9-dimethyl-13-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZRHERDSMGVGTP-AYHVBEGQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.494 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.233 |
| Compound Name | (1R,7S,9S,10R,12S,13R)-13-hydroxy-4,9-dimethyl-13-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4766644 |
| Inchi | InChI=1S/C21H30O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h10-17,19,22-25,27H,3-7H2,1-2H3/t10-,11+,12+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](C[C@@H]2OC1=O)([C@@H]4C[C@@H]4[C@@]3(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients