(1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol
PubChem CID: 21635708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRYTXWAMRRHHAA-UMBUOUCESA-N |
| Fcsp3 | 0.9 |
| Logs | -4.41 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.299 |
| Compound Name | (1S,2S,5R,8S,11R,13S)-5,12,12-trimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-en-13-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8652396 |
| Inchi | InChI=1S/C20H30O2/c1-16(2)14-5-7-18-9-8-17(3,12-18)6-4-15(18)19(14)10-11-20(16,21)22-13-19/h8-9,14-15,21H,4-7,10-13H2,1-3H3/t14-,15-,17-,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C=C2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients