Moluccensin J
PubChem CID: 46184329
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| Compound Synonyms | moluccensin J, methyl 2-((1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadec-10-en-18-yl)acetate, methyl 2-[(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate, CHEMBL1087404 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSBZEHLCUALPOF-GBPDNJNKSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.612 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.652 |
| Compound Name | Moluccensin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9401768210526344 |
| Inchi | InChI=1S/C29H34O9/c1-14(30)37-25-22-23(33)21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2C(=O)C3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@]5([C@@]2(C[C@]1([C@@H]5CC(=O)OC)C)O)C)C)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients