methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-6-(furan-3-yl)-12,17-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-yl]acetate
PubChem CID: 122181595
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3590441 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-6-(furan-3-yl)-12,17-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVPHKQCBIWUBBF-NYKBILJCSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.775 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.979 |
| Compound Name | methyl 2-[(1R,2R,5R,6R,12R,13R,15R,17R,18R)-13-acetyloxy-6-(furan-3-yl)-12,17-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.123373994871797 |
| Inchi | InChI=1S/C29H34O10/c1-14(30)38-24-22(33)26(3)13-28(34)27(4,18(26)11-19(31)36-5)16-6-8-25(2)17(21(16)29(24,28)35)10-20(32)39-23(25)15-7-9-37-12-15/h7,9,12,16,18,23-24,34-35H,6,8,10-11,13H2,1-5H3/t16-,18-,23-,24-,25+,26+,27+,28+,29+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)[C@@]2(C[C@@]3([C@]1(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)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;npass_chem_all