6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one
PubChem CID: 5316747
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,9-dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USNBCAPIYYPNGO-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Logs | -2.97 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.249 |
| Compound Name | 6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 423.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.206207412903227 |
| Inchi | InChI=1S/C25H29NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5,7-9,12,16-17,20,27,29H,2-4,6,10-11,13-14H2,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients