Moluccensin L
PubChem CID: 46209651
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| Compound Synonyms | MOLUCCENSIN L, CHEMBL1094920 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-17-[(2S)-2-methylbutanoyl]oxy-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (2S)-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C37H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCGGTAGKBPGAMD-QRRPVVBUSA-N |
| Fcsp3 | 0.7027027027027027 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Moluccensin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.32 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 668.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.049819333333336 |
| Inchi | InChI=1S/C37H48O11/c1-9-19(3)30(41)47-32-34(6)18-36(48-31(42)20(4)10-2)35(7,24(34)16-25(38)44-8)22-11-13-33(5)23(27(22)28(40)37(32,36)43)15-26(39)46-29(33)21-12-14-45-17-21/h12,14,17,19-20,22,24,29,32,43H,9-11,13,15-16,18H2,1-8H3/t19-,20-,22-,24-,29-,32-,33+,34-,35+,36+,37+/m0/s1 |
| Smiles | CC[C@H](C)C(=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)O)OC(=O)[C@@H](C)CC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients