[(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate
PubChem CID: 156021451
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| Compound Synonyms | CHEMBL4649130 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C33H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFEAJWHRJAVPNU-WWWBTFCRSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.623 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.88 |
| Compound Name | [(1R,3R,4S,5R,7S,8R,9S,12S,13S)-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.839571638095239 |
| Inchi | InChI=1S/C33H46O9/c1-9-18(2)28(37)41-25-26(36)29(4,5)23(15-24(35)39-8)31(7)27(25)42-33-16-21(34)14-22(20-10-13-40-17-20)30(33,6)11-12-32(31,38)19(33)3/h10,13,17-18,22-23,25-27,36,38H,3,9,11-12,14-16H2,1-2,4-8H3/t18-,22+,23+,25+,26+,27+,30+,31-,32-,33+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@H]1O)(C)C)CC(=O)OC)([C@]3(CC[C@]4([C@@H](CC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients