(1R,4S,5S,6S,15S)-5,9,10-trimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,8(19),9,11-tetraen-4-ol
PubChem CID: 163190062
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5S,6S,15S)-5,9,10-trimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,8(19),9,11-tetraen-4-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C21H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMPYQYNUFIZYQA-KZRJRQITSA-N |
| Fcsp3 | 0.6190476190476191 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1R,4S,5S,6S,15S)-5,9,10-trimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,8(19),9,11-tetraen-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 373.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.972328244444445 |
| Inchi | InChI=1S/C21H27NO5/c1-22-8-7-21-12-10-14(23)17(25-3)20(21)27-19-16(21)11(5-6-13(12)22)9-15(24-2)18(19)26-4/h9-10,13-14,17,20,23H,5-8H2,1-4H3/t13-,14-,17-,20+,21+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@H]4[C@H]([C@H](C=C2[C@@H]1CCC5=CC(=C(C(=C35)O4)OC)OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients