2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1~4,8~]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 6477490
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| Compound Synonyms | 2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1~4,8~]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate, (diacetoxy-dihydroxy-tetramethyl-oxo-[?]yl) 3-(dimethylamino)-2-hydroxy-3-phenyl-propanoate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(3Z)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C35H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOTXAHKUCAQPQA-HMAPJEAMSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.124 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.885 |
| Compound Name | 2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1~4,8~]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 641.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2886213391304375 |
| Inchi | InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14- |
| Smiles | CC1=C2C(C(=O)C3(C/C(=C/C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)/C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients