Moluccensin H
PubChem CID: 46184327
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| Compound Synonyms | moluccensin H, methyl 2-((1S,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadeca-2(11),9-dien-18-yl)acetate, methyl 2-[(1S,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate, CHEMBL1088035 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1S,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C29H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGHHWHRZZGJKOP-CCDRIMESSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.551 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.853 |
| Compound Name | Moluccensin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3691747948717983 |
| Inchi | InChI=1S/C29H32O10/c1-14(30)38-24-26(3)13-28(34)27(4,18(26)11-19(31)36-5)16-6-8-25(2)17(21(16)22(33)29(24,28)35)10-20(32)39-23(25)15-7-9-37-12-15/h7,9-10,12,18,23-24,34-35H,6,8,11,13H2,1-5H3/t18-,23-,24-,25+,26-,27+,28+,29+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@]2(C[C@@]3([C@]1(C(=O)C4=C([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5(C4=CC(=O)O[C@H]5C6=COC=C6)C)O)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