Cipadesin M
PubChem CID: 46918558
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| Compound Synonyms | Cipadesin M, ((1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo(11.6.1.02,11.05,10.08,10.016,20)icosan-12-yl) 2-methylbutanoate, [(1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-12-yl] 2-methylbutanoate, CHEMBL1215110 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,5S,6S,8R,10S,11S,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-6-(furan-3-yl)-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-12-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C35H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAMKEGPPZHCIDU-RWSIHWRNSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -3.77 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.115 |
| Compound Name | Cipadesin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.200228822222223 |
| Inchi | InChI=1S/C35H46O10/c1-9-17(2)30(39)44-29-26-27-31(5,16-41-26)22(42-18(3)36)14-23(43-19(4)37)33(27,7)21-10-12-32(6)24(20-11-13-40-15-20)25(38)28-35(32,45-28)34(21,29)8/h11,13,15,17,21-24,26-29H,9-10,12,14,16H2,1-8H3/t17?,21-,22-,23+,24-,26-,27+,28+,29-,31-,32+,33+,34+,35+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1([C@@]56[C@@H](O5)C(=O)[C@H]([C@@]6(CC4)C)C7=COC=C7)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients