(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol
PubChem CID: 71717470
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| Compound Synonyms | CHEMBL2323767, AKOS040735569 |
|---|---|
| Topological Polar Surface Area | 34.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDUWCKHQORLZSO-QZMQVMSPSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -6.868 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.628 |
| Compound Name | (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3882396 |
| Inchi | InChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1 |
| Smiles | CC1=CC2=C3C4=C1O[C@]5(CC[C@H]([C@H]4C5)C(N3C6=C2C=CC(=C6)O)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients