[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
PubChem CID: 5321672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C30H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZFNSITZSZGMKW-IYYVNMHFSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -6.334 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.733 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7110486000000025 |
| Inchi | InChI=1S/C30H42O13/c1-13-19(36)11-29(27(7,8)37)22(13)23(40-15(3)32)25(41-16(4)33)28(9)20(39-14(2)31)10-21-30(12-38-21,43-18(6)35)24(28)26(29)42-17(5)34/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24?,25-,26-,28+,29-,30-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients