methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-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-carboxylate
PubChem CID: 10417305
Connections displayed (default: 10).
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| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C32H44O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVPARSYXLBZOEY-AVXPLTBXSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.988 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.431 |
| Compound Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.258 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.683059400000004 |
| Inchi | InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32+/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)CC(C)(C)O)([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)OC |
| 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