2-[(1R,2S,3S,10S,11S,13R,16S)-16-acetyloxy-2-hydroxy-6,10-dimethyl-8,9-dioxo-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-3-yl]propan-2-yl benzoate
PubChem CID: 132967478
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4207675 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(1R,2S,3S,10S,11S,13R,16S)-16-acetyloxy-2-hydroxy-6,10-dimethyl-8,9-dioxo-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-3-yl]propan-2-yl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C34H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOJMCGJRVWEJIC-JDSHQSKLSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -5.04 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.014 |
| Compound Name | 2-[(1R,2S,3S,10S,11S,13R,16S)-16-acetyloxy-2-hydroxy-6,10-dimethyl-8,9-dioxo-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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 | 658.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4021894851063856 |
| Inchi | InChI=1S/C34H42O13/c1-16-11-12-33(31(3,4)47-29(42)18-9-7-6-8-10-18)22(16)24(38)27(40)32(5)20(45-30-25(39)23(37)19(36)14-43-30)13-21-34(15-44-21,46-17(2)35)26(32)28(33)41/h6-10,19-21,23,25-26,28,30,36-37,39,41H,11-15H2,1-5H3/t19-,20+,21-,23+,25-,26+,28+,30+,32-,33+,34+/m1/s1 |
| Smiles | CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(CC1)C(C)(C)OC(=O)C5=CC=CC=C5)O)(CO4)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients