(1S,12S,13S)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene
PubChem CID: 163044383
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| Topological Polar Surface Area | 59.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,13S)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGJWBTKCQLVCIA-SFHLNBCPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.469 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.49 |
| Compound Name | (1S,12S,13S)-12,16,17-trimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.390898111111111 |
| Inchi | InChI=1S/C21H20O6/c1-22-16-8-13-15(9-17(16)23-2)26-10-18-19(13)21(24-3)12-4-5-14-11(6-7-25-14)20(12)27-18/h4-9,18-19,21H,10H2,1-3H3/t18-,19-,21-/m1/s1 |
| Smiles | CO[C@H]1[C@H]2[C@@H](COC3=CC(=C(C=C23)OC)OC)OC4=C1C=CC5=C4C=CO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients