methyl (3R,4R,10R,14S,15S,18R,19R)-18-(acetyloxymethyl)-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate
PubChem CID: 102074150
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (3R,4R,10R,14S,15S,18R,19R)-18-(acetyloxymethyl)-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSBBDAORPHDCOF-RQTOPLSVSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.053 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.526 |
| Compound Name | methyl (3R,4R,10R,14S,15S,18R,19R)-18-(acetyloxymethyl)-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.395453400000001 |
| Inchi | InChI=1S/C25H35NO5/c1-14-11-26-12-17-6-4-16-5-7-18-19(22(28)30-3)10-24(21(16)18)23(17,13-31-15(2)27)9-8-20(14)25(24,26)29/h14,17-20,29H,4-13H2,1-3H3/t14-,17+,18-,19-,20+,23-,24?,25-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@]3(CC[C@@H]1[C@@]62O)COC(=O)C)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients