[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
PubChem CID: 5316665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULZWCGMUIFQZOD-MOIWPZHHSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.132 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.025 |
| Compound Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.720046753846156 |
| Inchi | InChI=1S/C29H38O10/c1-14-17(31)12-28(26(3,4)36)20(14)21(33)23(34)27(5)18(32)11-19-29(13-37-19,39-15(2)30)22(27)24(28)38-25(35)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-34,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22?,23-,24-,27+,28-,29-/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)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients