2-O-[(1R,13R)-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-yl] 1-O-ethyl benzene-1,2-dicarboxylate
PubChem CID: 162999091
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-O-[(1R,13R)-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-yl] 1-O-ethyl benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C35H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWSQEVWLFQJDFK-UCGGBYDDSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -5.263 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.482 |
| Compound Name | 2-O-[(1R,13R)-7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-yl] 1-O-ethyl benzene-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.848472857142859 |
| Inchi | InChI=1S/C35H34O7/c1-6-38-33(36)22-9-7-8-10-23(22)34(37)41-28-14-13-25-31(24(28)12-11-20(2)3)39-19-27-26-17-21-15-16-35(4,5)42-29(21)18-30(26)40-32(25)27/h7-11,13-18,27,32H,6,12,19H2,1-5H3/t27-,32-/m0/s1 |
| Smiles | CCOC(=O)C1=CC=CC=C1C(=O)OC2=C(C3=C(C=C2)[C@H]4[C@@H](CO3)C5=C(O4)C=C6C(=C5)C=CC(O6)(C)C)CC=C(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients