(1S,9S,10E,11S,12E,17R)-12-ethylidene-10-(hydroxymethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-17-ol
PubChem CID: 11771312
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9S,10E,11S,12E,17R)-12-ethylidene-10-(hydroxymethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMDBBCMUPZOZNV-YBLBLLAWSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.465 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.426 |
| Compound Name | (1S,9S,10E,11S,12E,17R)-12-ethylidene-10-(hydroxymethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.73240487826087 |
| Inchi | InChI=1S/C19H22N2O2/c1-2-12-10-21-8-7-18-15-5-3-4-6-16(15)20-17(18)14(11-22)13(12)9-19(18,21)23/h2-6,11,13,17,20,22-23H,7-10H2,1H3/b12-2-,14-11+/t13-,17-,18-,19+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@]2(C[C@@H]1/C(=C\O)/[C@@H]3NC5=CC=CC=C45)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Stricta (Plant) Rel Props:Source_db:cmaup_ingredients