(1S,2S,3R,4S,5S,6R,7R,11R,12R,13R,16S,19S,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol
PubChem CID: 162876488
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,3R,4S,5S,6R,7R,11R,12R,13R,16S,19S,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZNFSRNIOOSRLO-FFHFCRAYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.727 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.36 |
| Compound Name | (1S,2S,3R,4S,5S,6R,7R,11R,12R,13R,16S,19S,20R,21R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.910723800000002 |
| Inchi | InChI=1S/C27H43NO7/c1-7-28-11-25(12-31-4)9-8-15(29)26-14-10-13-18(30)16(14)27(17(22(26)28)20(33-6)21(25)26)23(19(13)32-5)34-24(2,3)35-27/h13-23,29-30H,7-12H2,1-6H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22+,23+,25-,26-,27+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]56[C@@H]7[C@@H]4C[C@@H]([C@@H]7O)[C@H]([C@H]5OC(O6)(C)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients