(4S,8R,9S,13R,14R)-14-(hydroxymethyl)-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
PubChem CID: 5315790
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,8R,9S,13R,14R)-14-(hydroxymethyl)-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWCNHZBWVVQRMD-FSRPIEMYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.993 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.204 |
| Compound Name | (4S,8R,9S,13R,14R)-14-(hydroxymethyl)-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8713318 |
| Inchi | InChI=1S/C20H34O3/c1-17(2)8-7-15(22)19(4)13(17)6-10-20-12-18(3,9-5-14(19)20)16(11-21)23-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,19-,20?/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@]4([C@@H](CCC3(C1)O[C@H]2CO)C(CC[C@H]4O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Decandra (Plant) Rel Props:Source_db:cmaup_ingredients