tert-butyl (E)-2-[(3S,6'S,7'S,8'aR)-4-hydroxy-2-oxo-6'-(2,3,3-trimethylbutan-2-yl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
PubChem CID: 163035304
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | tert-butyl (E)-2-[(3S,6'S,7'S,8'aR)-4-hydroxy-2-oxo-6'-(2,3,3-trimethylbutan-2-yl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-[(2-methylpropan-2-yl)oxy]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C33H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUUOPEQXERDNAR-JPIIVXGTSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -5.45 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.828 |
| Compound Name | tert-butyl (E)-2-[(3S,6'S,7'S,8'aR)-4-hydroxy-2-oxo-6'-(2,3,3-trimethylbutan-2-yl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-[(2-methylpropan-2-yl)oxy]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.372 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 554.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.812686400000001 |
| Inchi | InChI=1S/C33H50N2O5/c1-29(2,3)32(10,11)22-18-35-16-15-33(26-23(34-28(33)38)13-12-14-24(26)36)25(35)17-20(22)21(19-39-30(4,5)6)27(37)40-31(7,8)9/h12-14,19-20,22,25,36H,15-18H2,1-11H3,(H,34,38)/b21-19+/t20-,22+,25-,33-/m1/s1 |
| Smiles | CC(C)(C)C(C)(C)[C@H]1CN2CC[C@@]3([C@H]2C[C@@H]1/C(=C\OC(C)(C)C)/C(=O)OC(C)(C)C)C4=C(C=CC=C4O)NC3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients