2-[(1R,2R,3S,5S,10S,11S,13R,16S)-16-acetyloxy-2,5,11-trihydroxy-6,10-dimethyl-8,9-dioxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-3-yl]propan-2-yl benzoate
PubChem CID: 162925297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R,2R,3S,5S,10S,11S,13R,16S)-16-acetyloxy-2,5,11-trihydroxy-6,10-dimethyl-8,9-dioxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-3-yl]propan-2-yl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWGNGOLBOQXCPA-RGTGWXGJSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.577 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.118 |
| Compound Name | 2-[(1R,2R,3S,5S,10S,11S,13R,16S)-16-acetyloxy-2,5,11-trihydroxy-6,10-dimethyl-8,9-dioxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-3-yl]propan-2-yl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.098248353846156 |
| Inchi | InChI=1S/C29H34O10/c1-14-17(31)12-28(26(3,4)39-25(36)16-9-7-6-8-10-16)20(14)21(33)23(34)27(5)18(32)11-19-29(13-37-19,38-15(2)30)22(27)24(28)35/h6-10,17-19,22,24,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,22-,24+,27+,28-,29-/m0/s1 |
| Smiles | CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@H]([C@@]2(C[C@@H]1O)C(C)(C)OC(=O)C5=CC=CC=C5)O)(CO4)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients