methyl (2S)-2-[(1S,3R,4R,5S,7S,8S,9R,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate
PubChem CID: 156018846
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| Compound Synonyms | CHEMBL4645034 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2S)-2-[(1S,3R,4R,5S,7S,8S,9R,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNRLCDNIZYXAIS-CCEMCKDUSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -3.857 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.529 |
| Compound Name | methyl (2S)-2-[(1S,3R,4R,5S,7S,8S,9R,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.482470311627908 |
| Inchi | InChI=1S/C31H40O12/c1-14-20(35)18-11-29(6)24(17-9-10-39-13-17)42-19(34)12-31(14,29)43-26-22(40-15(2)32)25(41-16(3)33)28(4,5)23(30(18,26)7)21(36)27(37)38-8/h9-10,13-14,18,21-26,36H,11-12H2,1-8H3/t14-,18-,21-,22-,23-,24-,25+,26-,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@H]2C[C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H]([C@@H]5OC(=O)C)OC(=O)C)(C)C)[C@@H](C(=O)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