(15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID: 5317115
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 59.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | VTVQHYQGTTVKDE-WTDSWWLTSA-N |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.077926617391305 |
| Inchi | InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2+ |
| Smiles | C/C=C/1\CN2C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)O)CO |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C19H22N2O2 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients