[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 162828197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C33H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZETVSMCLFVOIU-SDBLEMNPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.494 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.473 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.809326066666669 |
| Inchi | InChI=1S/C33H42O12/c1-16(34)12-23(38)43-25-24-17(2)20(36)14-33(41,30(24,4)5)28(44-29(40)19-10-8-7-9-11-19)26-31(6,27(25)39)21(37)13-22-32(26,15-42-22)45-18(3)35/h7-11,16,20-22,25-26,28,34,36-37,41H,12-15H2,1-6H3/t16-,20+,21+,22-,25-,26+,28+,31-,32+,33-/m1/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C[C@@H](C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients