(3,17,18-Trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl)methanol
PubChem CID: 633984
Connections displayed (default: 10).
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| Compound Synonyms | GBA09860, SR-01000082432, SR-01000082432-1 |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJZGHQFMKACAHM-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.911 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.545 |
| Compound Name | (3,17,18-Trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl)methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7447534965517253 |
| Inchi | InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3 |
| Smiles | COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients