Thaimoluccensin C
PubChem CID: 53363215
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| Compound Synonyms | Thaimoluccensin C, ((1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadec-10-en-17-yl) 2-methylpropanoate, [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylpropanoate, CHEMBL1808136 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C33H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IENWPORLKIQAKR-YHDZOFGMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.019 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.814 |
| Compound Name | Thaimoluccensin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.79815730909091 |
| Inchi | InChI=1S/C33H40O11/c1-16(2)27(38)44-32-15-30(5)21(13-22(35)40-7)31(32,6)19-8-10-29(4)20(12-23(36)43-26(29)18-9-11-41-14-18)24(19)25(37)33(32,39)28(30)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30-,31+,32+,33+/m0/s1 |
| Smiles | CC(C)C(=O)O[C@]12C[C@]3([C@@H]([C@]1([C@H]4CC[C@]5([C@@H](OC(=O)CC5=C4C(=O)[C@]2([C@H]3OC(=O)C)O)C6=COC=C6)C)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