Cipadesin L
PubChem CID: 46918557
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| Compound Synonyms | Cipadesin L, ((1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-7-oxo-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadec-8-en-11-yl) 2-methylbutanoate, [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-7-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] 2-methylbutanoate, CHEMBL1215109 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-7-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDQFZORSNBPGFF-QORDLJGISA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.08 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.068 |
| Compound Name | Cipadesin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.47460370909091 |
| Inchi | InChI=1S/C35H46O9/c1-9-18(2)31(39)44-30-28-29-33(6,17-41-28)25(42-19(3)36)15-26(43-20(4)37)35(29,8)23-10-12-32(5)24(34(23,30)7)14-22(38)27(32)21-11-13-40-16-21/h11,13-14,16,18,23,25-30H,9-10,12,15,17H2,1-8H3/t18?,23-,25+,26-,27+,28+,29-,30+,32+,33+,34+,35-/m0/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(C5=CC(=O)[C@H]([C@@]5(CC4)C)C6=COC=C6)C)C)OC(=O)C)OC(=O)C)C |
| 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