methyl (1R,2S,3R,6R,11S,12S,13S,15R,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 23304265
Connections displayed (default: 10).
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| Topological Polar Surface Area | 248.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1R,2S,3R,6R,11S,12S,13S,15R,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C32H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZUDZNKPPXKFJY-TZVPBIDOSA-N |
| Fcsp3 | 0.78125 |
| Rotatable Bond Count | 8.0 |
| Compound Name | methyl (1R,2S,3R,6R,11S,12S,13S,15R,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.263 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 684.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 684.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.649865600000003 |
| Inchi | InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13?,14-,15+,16+,18+,19+,20+,21+,22+,23?,24+,25+,26?,28+,30-,31+,32-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2(C1C[C@@H]3[C@]45C2[C@H](C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients