(1R,2S,3S,4S,7S,8R,9S,12S,13R,14R,15R,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-11-one
PubChem CID: 10067599
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| Compound Synonyms | CHEMBL3317745 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,3S,4S,7S,8R,9S,12S,13R,14R,15R,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEMMVDQCVABATJ-AQKHGAECSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.69 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.08 |
| Compound Name | (1R,2S,3S,4S,7S,8R,9S,12S,13R,14R,15R,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6769412000000008 |
| Inchi | InChI=1S/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3/t7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H]([C@H]([C@@H]4[C@]2([C@H]1C(=O)O4)C)O)C(=C)C[C@@H]([C@H]3O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients