Tasumatrol J(rel)
PubChem CID: 11341466
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| Compound Synonyms | Tasumatrol J(rel), CHEBI:66197, Q27134733, [(1S,2S,3R,4S,7R,9S,10S,11S)-4-acetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S)-4-acetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVGLRYYOFWEEMV-KKRTVMRJSA-N |
| Fcsp3 | 0.6206896551724138 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Tasumatrol J(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.98155050526316 |
| Inchi | InChI=1S/C29H34O9/c1-15-11-12-27-20(15)29(34,24(33)38-25(27,3)4)26(5)18(31)13-19-28(14-35-19,37-16(2)30)21(26)22(27)36-23(32)17-9-7-6-8-10-17/h6-10,18-19,21-22,31,34H,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]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients