N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide
PubChem CID: 10770295
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C35H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAFLZKVDLUXIRO-BJGLQNCMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 7.0 |
| Compound Name | N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.258 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 630.258 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.038168017391307 |
| Inchi | InChI=1S/C35H38N2O9/c1-19(2)31(38)36-25-11-8-16-37(25)32(39)28-26(20-9-6-5-7-10-20)35(21-12-14-22(42-3)15-13-21)33(40)34(28,41)27-23(46-35)17-24-29(30(27)43-4)45-18-44-24/h5-7,9-10,12-15,17,19,25-26,28,33,40-41H,8,11,16,18H2,1-4H3,(H,36,38)/t25-,26-,28+,33+,34-,35-/m0/s1 |
| Smiles | CC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients