[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyloxy-1-hydroxy-12-(2-hydroxyacetyl)oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5318131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyloxy-1-hydroxy-12-(2-hydroxyacetyl)oxy-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 | 1.6 |
| Molecular Formula | C37H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOLUMVDSGVZBKU-HDYTVLOKSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.738 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.941 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,15-tetraacetyloxy-1-hydroxy-12-(2-hydroxyacetyl)oxy-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 | 730.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 730.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.552696615384616 |
| Inchi | InChI=1S/C37H46O15/c1-18-24(47-19(2)39)15-37(45)32(51-33(44)23-12-10-9-11-13-23)30-35(8,25(48-20(3)40)14-26-36(30,17-46-26)52-22(5)42)31(49-21(4)41)29(50-27(43)16-38)28(18)34(37,6)7/h9-13,24-26,29-32,38,45H,14-17H2,1-8H3/t24-,25-,26+,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)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients