Tasumatrol K
PubChem CID: 11203195
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| Compound Synonyms | Tasumatrol K, CHEBI:66198, Q27134734, [(1S,2S,3S,5S,8S,10S,14S)-2,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,5S,8S,10S,14S)-2,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C29H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYZTVYMLRZLUBV-UOIGVGIGSA-N |
| Fcsp3 | 0.7586206896551724 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Tasumatrol K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.310410600000003 |
| Inchi | InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15-,17+,20+,21+,22+,24+,25+,26+,29+/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)[C@H](C)[C@H](C)O)OC(=O)C)O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients