[(1R,2R,3S,5S,8S,10S,14S)-5-hydroxy-14-(3-hydroxy-2-methylbutanoyl)-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 145968238
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| Compound Synonyms | CHEMBL4218242 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3S,5S,8S,10S,14S)-5-hydroxy-14-(3-hydroxy-2-methylbutanoyl)-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNLIHSBTKXKQNZ-DOJQEADBSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.211 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.407 |
| Compound Name | [(1R,2R,3S,5S,8S,10S,14S)-5-hydroxy-14-(3-hydroxy-2-methylbutanoyl)-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.980554800000002 |
| Inchi | InChI=1S/C28H44O6/c1-14-12-19(25(32)15(2)17(4)29)24-26(34-18(5)30)23-16(3)20(31)10-11-28(23,8)13-21(33-9)22(14)27(24,6)7/h15,17,19-21,23-24,26,29,31H,3,10-13H2,1-2,4-9H3/t15?,17?,19-,20-,21-,23-,24-,26-,28-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)C(=O)C(C)C(C)O)OC(=O)C)O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients