Tasumatrol I(rel)
PubChem CID: 11157019
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| Compound Synonyms | Tasumatrol I(rel), CHEBI:66196, Q27134732, [(1S,2S,3R,4S,5S,7S,8S,9S)-4-(acetyloxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,4S,5S,7S,8S,9S)-4-(acetyloxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUKATXUBIOVCFH-YQAZJIHBSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.429 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.971 |
| Compound Name | Tasumatrol I(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4005475538461556 |
| Inchi | InChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22-,26+,27-,28-,29+/m0/s1 |
| Smiles | CC1=C2[C@@]3(CC1)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@]4(COC(=O)C)O)O)O)C)OC(=O)C5=CC=CC=C5 |
| 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