methyl (1S,4R,5R,9R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 5315785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4R,5R,9R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMCBUOSDDKCPMZ-SRKFZLGOSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.193 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.881 |
| Compound Name | methyl (1S,4R,5R,9R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3288946 |
| Inchi | InChI=1S/C21H32O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-15,22H,4-13H2,1-3H3/t14-,15?,18+,19-,20-,21-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@]34C2CC[C@](C3)(C(=O)C4)CO)(C)C(=O)OC |
| 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