Thaimoluccensin B
PubChem CID: 56680328
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| Compound Synonyms | Thaimoluccensin B, methyl 2-((1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetyloxy-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo(13.3.1.02,11.05,10.013,18)nonadec-11-en-19-yl)acetate, methyl 2-[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetyloxy-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-19-yl]acetate, CHEMBL1808139 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetyloxy-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-19-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAHGGOMMTCUKNA-FDWGUHTBSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.57 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.746 |
| Compound Name | Thaimoluccensin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.570573194871798 |
| Inchi | InChI=1S/C29H36O10/c1-15(30)38-24-26(3)14-37-29(34)27(4,20(26)11-21(31)35-5)18-6-8-25(2)19(17(18)12-28(24,29)33)10-22(32)39-23(25)16-7-9-36-13-16/h7,9,12-13,18-20,23-24,33-34H,6,8,10-11,14H2,1-5H3/t18-,19-,20-,23-,24-,25+,26-,27+,28+,29-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@]2(CO[C@@]3([C@]1(C=C4[C@@H]([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients