Trichirubine B
PubChem CID: 10392982
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| Compound Synonyms | TRICHIRUBINE B, [(1S,2S,4S,6S,7R,11R,12S,13R,16R,20S)-7-(2-Hydroxy-5-oxo-2H-furan-4-yl)-1,6,11,16-tetramethyl-19-oxo-3,14-dioxahexacyclo[11.6.1.02,4.02,11.06,10.016,20]icosa-9,17-dien-12-yl] benzoate, ((1S,2S,4S,6S,7R,11R,12S,13R,16R,20S)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,6,11,16-tetramethyl-19-oxo-3,14-dioxahexacyclo(11.6.1.02,4.02,11.06,10.016,20)icosa-9,17-dien-12-yl) benzoate, CHEMBL1172172 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,6S,7R,11R,12S,13R,16R,20S)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,6,11,16-tetramethyl-19-oxo-3,14-dioxahexacyclo[11.6.1.02,4.02,11.06,10.016,20]icosa-9,17-dien-12-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C33H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFMJYSWUJIOQAK-NUHWSDSJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Trichirubine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 558.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.32758008292683 |
| Inchi | InChI=1S/C33H34O8/c1-29-13-12-21(34)32(4)25(29)24(38-16-29)26(40-27(36)17-8-6-5-7-9-17)31(3)20-11-10-19(18-14-23(35)39-28(18)37)30(20,2)15-22-33(31,32)41-22/h5-9,11-14,19,22-26,35H,10,15-16H2,1-4H3/t19-,22-,23?,24+,25-,26+,29-,30-,31+,32-,33-/m0/s1 |
| Smiles | C[C@@]12C[C@H]3[C@@]4(O3)[C@@]5([C@H]6[C@H]([C@H]([C@]4(C1=CC[C@H]2C7=CC(OC7=O)O)C)OC(=O)C8=CC=CC=C8)OC[C@@]6(C=CC5=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients