Moluccensin I
PubChem CID: 46184328
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | moluccensin I, methyl 2-((1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-13-methoxy-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,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate, CHEMBL1076925 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-13-methoxy-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 | 1.6 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXAWUJPEJQPCGT-IQXSIFHKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.668 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.534 |
| Compound Name | Moluccensin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9105696000000023 |
| Inchi | InChI=1S/C30H36O10/c1-15(31)39-25-27(3)14-29(35)28(4,19(27)12-20(32)36-5)17-7-9-26(2)18(22(17)23(34)30(25,29)37-6)11-21(33)40-24(26)16-8-10-38-13-16/h8,10,13,17,19,24-25,35H,7,9,11-12,14H2,1-6H3/t17-,19-,24-,25-,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@]2(C[C@@]3([C@]1(C(=O)C4=C5CC(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC)O)C |
| 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