[(1S,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 101237984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-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 | 3.3 |
| Molecular Formula | C37H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHPBZGSKESVROC-DYKNHAOJSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.907 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.512 |
| Compound Name | [(1S,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-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 | 698.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501024400000001 |
| Inchi | InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26+,27+,28-,30-,31-,32+,33+,36-,37+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)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 Mairei (Plant) Rel Props:Source_db:cmaup_ingredients