methyl (2S)-2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8,11-diacetyloxy-1-(furan-3-yl)-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]-2-hydroxyacetate
PubChem CID: 156019986
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| Compound Synonyms | CHEMBL4647505 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S)-2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8,11-diacetyloxy-1-(furan-3-yl)-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZRKVTIBEXAGIV-RHUKBWHASA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.878 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.723 |
| Compound Name | methyl (2S)-2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8,11-diacetyloxy-1-(furan-3-yl)-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.70042603809524 |
| Inchi | InChI=1S/C31H38O11/c1-14-18-11-21(34)42-26(17-9-10-38-13-17)30(18,6)27(40-16(3)33)22-24(14)41-20-12-19(39-15(2)32)29(4,5)25(31(20,22)7)23(35)28(36)37-8/h9-11,13,19-20,22-23,25-27,35H,12H2,1-8H3/t19-,20+,22-,23+,25+,26+,27+,30-,31-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(C1=CC(=O)O[C@H]3C4=COC=C4)C)OC(=O)C)[C@]5([C@@H](O2)C[C@H](C([C@@H]5[C@@H](C(=O)OC)O)(C)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients