(1S,3R,4R,6R,7R,8R,10S,13S,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol
PubChem CID: 155568253
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| Compound Synonyms | CHEMBL4591986 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4R,6R,7R,8R,10S,13S,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTYPBFAFDHDDSR-BWDPDWPVSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.557 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.758 |
| Compound Name | (1S,3R,4R,6R,7R,8R,10S,13S,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3487884000000006 |
| Inchi | InChI=1S/C21H32O5/c1-10-8-20-9-14(22)21(25)15(16(26-5)18(24)19(21,3)4)11(2)13(20)7-6-12(10)17(20)23/h8,12-18,22-25H,2,6-7,9H2,1,3-5H3/t12-,13-,14+,15+,16+,17+,18-,20+,21+/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)OC)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients