(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,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-carboxylic acid
PubChem CID: 10484578
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| Compound Synonyms | CHEMBL505146, (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,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-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C31H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXVWQUMYRFPSCJ-SJULGOEYSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -2.407 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.221 |
| Compound Name | (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.403899000000003 |
| Inchi | InChI=1S/C31H40O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h5,7,11-12,14-15,18-25,27,32,35-39H,6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[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)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients