[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5321426
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJFKTEIDORFVQS-QFJIGNLWSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.695 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.248 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.151177023529413 |
| Inchi | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31+,32-,35+,36-,37+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| 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