Tasumatrol G
PubChem CID: 21574273
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| Compound Synonyms | tasumatrol G, [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate, ((1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-5-en-13-yl) benzoate, CHEMBL509227, 830337-19-4 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C33H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCDWFTPHRBHOQJ-KNIUGVHDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.361 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.709 |
| Compound Name | Tasumatrol G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6803260666666677 |
| Inchi | InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-19(4)36)31(7)22(42-17(2)34)13-23(43-18(3)35)33(15-41-28(32)26(31)33)45-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients