Cipadesin O
PubChem CID: 49864069
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| Compound Synonyms | Cipadesin O, ((1R,2R,4S,5R,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo(12.3.1.02,4.04,13.05,10)octadec-12-en-17-yl) 2-methylbutanoate, [(1R,2R,4S,5R,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-12-en-17-yl] 2-methylbutanoate, CHEMBL1215112 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4S,5R,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-12-en-17-yl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C32H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVTLDMQYMFTWRY-VSMKCZCLSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.87 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.522 |
| Compound Name | Cipadesin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.051054502439026 |
| Inchi | InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h9-10,12,15-16,19-20,23,25-27H,8,11,13-14H2,1-7H3/t16?,19-,20+,23+,25-,26+,27+,30+,31+,32+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]3[C@]4(O3)[C@@H]5CC(=O)O[C@H]([C@@]5(CC=C4[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients