(1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 10315734
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL516482 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPZCKRKZFRCZMX-KLQXUPCOSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.002 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.703 |
| Compound Name | (1R,2S,5S,8R,9S,11R,15S,18R)-9,15,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.661821800000001 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19-,20-/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1C[C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Megathyrsus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients