[(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate
PubChem CID: 156016573
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| Compound Synonyms | CHEMBL4641911 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C31H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIBVEAOGFUENQI-JEWVSREHSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.174 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.759 |
| Compound Name | [(1S,3R,4S,5R,7S,8S,9R,11S,12S,16R)-12-(furan-3-yl)-5-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.009379302439027 |
| Inchi | InChI=1S/C31H42O10/c1-15(2)27(36)40-23-24(35)28(4,5)19(11-20(32)37-8)30(7)18-12-29(6)25(17-9-10-38-14-17)39-21(33)13-31(29,41-26(23)30)16(3)22(18)34/h9-10,14-16,18-19,23-26,35H,11-13H2,1-8H3/t16-,18-,19-,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(C)C)O)(C)C)CC(=O)OC)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