[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
PubChem CID: 5321684
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | JHNLDSGPFLFXKC-JHWITZISSA-N |
| Fcsp3 | 0.6285714285714286 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 48.0 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.168188800000002 |
| Inchi | InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)42)26(17)27(40)29(47-31(41)22-12-10-9-11-13-22)33(8)24(45-19(3)37)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28?,29-,30-,33+,34-,35-/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]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H44O13 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients