Moluccensins H
PubChem CID: 46211773
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | moluccensins H, ((1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadeca-2(11),9-dien-17-yl) (2S)-2-methylbutanoate, [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-17-yl] (2S)-2-methylbutanoate, CHEMBL1094916 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-17-yl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTUULIKPFWFGBC-RKVWQHKYSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -5.351 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.062 |
| Compound Name | Moluccensins H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.62109280425532 |
| Inchi | InChI=1S/C36H44O11/c1-9-19(4)30(41)47-35-17-33(6)23(15-24(37)43-8)34(35,7)21-10-12-32(5)22(14-25(38)45-28(32)20-11-13-44-16-20)26(21)27(39)36(35,42)31(33)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3/t19-,23-,28-,31-,32+,33-,34+,35+,36+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@]12C[C@]3([C@@H]([C@]1(C4=C(C5=CC(=O)O[C@H]([C@@]5(CC4)C)C6=COC=C6)C(=O)[C@]2([C@H]3OC(=O)C(C)C)O)C)CC(=O)OC)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