[(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-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: 156017812
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4643896 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-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 | 2.5 |
| Molecular Formula | C35H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZVAEEAJEINUSM-HGGUAIHVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.604 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.231 |
| Compound Name | [(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-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 | 644.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.807734382608698 |
| Inchi | InChI=1S/C35H48O11/c1-10-18(2)30(40)45-27-28(39)31(5,6)24(14-26(38)42-9)33(8)29(27)46-34-15-22(37)13-23(21-11-12-43-17-21)32(34,7)16-25(44-20(4)36)35(33,41)19(34)3/h11-12,17-18,23-25,27-29,39,41H,3,10,13-16H2,1-2,4-9H3/t18-,23+,24+,25-,27+,28+,29+,32+,33-,34+,35+/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([C@@H](C[C@]4([C@@H](CC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)OC(=O)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