1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3R,7S,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl]propan-1-one
PubChem CID: 162918849
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3R,7S,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H49NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYVDFOROHAKIPA-ZTHZKJRXSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.542 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.981 |
| Compound Name | 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3R,7S,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 471.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.359601200000002 |
| Inchi | InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3/t20-,21+,22+,23+,25-,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4CCC[C@H]4[C@]2([C@H]1NC3)CCC(=O)[C@@]5(CO[C@]6(CC[C@@H]5O6)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients