methyl (1R,2S,3R,6R,13S,15R,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,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-11-ene-17-carboxylate
PubChem CID: 23304267
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 271.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | YNYBTCKMNHXXGZ-IACQJUTGSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,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-11-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.284 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 768.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,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-11-ene-17-carboxylate |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.9181244000000035 |
| Inchi | InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14?,16?,18-,19-,22-,23-,24-,25-,26-,27?,28-,29?,31-,34+,35-,36+/m1/s1 |
| Smiles | CC1C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(C([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| Xlogp | 0.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C36H48O18 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients