(2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 101663495
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBQOWGQGMNLZHR-PWWRJZSBSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.699 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.447 |
| Compound Name | (2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1629768000000005 |
| Inchi | InChI=1S/C21H30O7/c1-9-10-7-11(22)13-19(8-10,15(9)24)21(26)16(25)14-18(2,3)6-5-12(23)20(13,14)17(27-4)28-21/h10-14,16-17,22-23,25-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,16+,17?,19+,20?,21-/m1/s1 |
| Smiles | CC1(CC[C@@H](C23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3OC)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients