[(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,11,16-pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
PubChem CID: 163017882
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,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,11,16-pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGIAPYMKNMJXRA-BDJVNKNJSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.795 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.145 |
| Compound Name | [(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,11,16-pentaacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-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 | -4.6504770235294135 |
| Inchi | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(50-33(43)24-13-11-10-12-14-24)31(48-21(4)40)35(9)26(47-20(3)39)15-27-37(17-45-27,51-23(6)42)30(35)32(36)49-22(5)41/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@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| 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