[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
PubChem CID: 5316627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C31H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVNBUTMHGUDQKH-WZSFEZERSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.589 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.379 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.199644285714288 |
| Inchi | InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/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)O)C)O)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients