Rabdocoetsin C
PubChem CID: 44559705
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| Compound Synonyms | Rabdocoetsin C, (1R,2S,3S,5S,8S,9S,11R,15S)-3,9,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one, (1R,2S,3S,5S,8S,9S,11R,15S)-3,9,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, CHEMBL517266 |
|---|---|
| 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,3S,5S,8S,9S,11R,15S)-3,9,15-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 | 0.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHWIBAFYDZHDSL-TXWJGPDJSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.594 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.694 |
| Compound Name | Rabdocoetsin C |
| 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 | -2.5484218000000007 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-6-12(21)15-18-9-25-20(24,19(15,7-11)16(10)23)8-13(18)17(2,3)5-4-14(18)22/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18+,19+,20+/m1/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1C[C@@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Coetsa (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 Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients