[(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] 4-methoxybenzoate
PubChem CID: 101709115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] 4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C34H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LATWSCWLBNDHMY-RXVPQZJWSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.863 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.863 |
| Compound Name | [(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.102341600000002 |
| Inchi | InChI=1S/C34H38O10/c1-30(2)22-15-23(35)33(5)21(11-13-31(3)26(19-12-14-40-17-19)42-29(38)27-34(31,33)44-27)32(22,4)24(16-25(36)43-30)41-28(37)18-7-9-20(39-6)10-8-18/h7-10,12,14,17,21-22,24,26-27H,11,13,15-16H2,1-6H3/t21-,22+,24?,26+,27-,31+,32-,33+,34-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)CC4OC(=O)C7=CC=C(C=C7)OC)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients