[(12S,13R,14S)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] benzoate
PubChem CID: 101938316
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(12S,13R,14S)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDTXQJPXMUPNAK-HSXJTKSKSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -4.939 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.519 |
| Compound Name | [(12S,13R,14S)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.744617000000002 |
| Inchi | InChI=1S/C29H28O8/c1-15-10-18-11-20(30)24(32-3)27(33-4)29(18)13-34-26-22(29)19(12-21-25(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16+,23-,29?/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=O)C(=C(C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@@H]1C)OC(=O)C6=CC=CC=C6)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients