(1R,12R)-16-methoxy-3,9,17-tritritio-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
PubChem CID: 10687152
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-16-methoxy-3,9,17-tritritio-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZMRDTLRSDRUSU-XPIYUZGUSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.165 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.631 |
| Compound Name | (1R,12R)-16-methoxy-3,9,17-tritritio-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.104 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7714532730925394 |
| Inchi | InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1/i4T,5T,6T |
| Smiles | [3H]C1=C(C=CC2=C1OC[C@]3([C@@H]2OC4=C(C5=C(C(=C43)[3H])OCO5)[3H])O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients