[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 2-hydroxyacetate
PubChem CID: 162823685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIWMOEZQCIMKIV-GPESYDKBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.628 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.15 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1026718000000018 |
| Inchi | InChI=1S/C32H44O15/c1-14-20(42-15(2)34)11-32(40)28(45-18(5)37)26-30(9,21(43-16(3)35)10-22-31(26,13-41-22)47-19(6)38)27(44-17(4)36)25(46-23(39)12-33)24(14)29(32,7)8/h20-22,25-28,33,40H,10-13H2,1-9H3/t20-,21-,22+,25+,26-,27-,28-,30+,31-,32+/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)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients