(2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide
PubChem CID: 163187392
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKUORNTXVMLYHC-HDGAKSSQSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.217 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.187 |
| Compound Name | (2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.258 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.691668017391308 |
| Inchi | InChI=1S/C35H38N2O9/c1-4-33(2,41)32(40)36-27-11-8-16-37(27)30(38)29-28(20-9-6-5-7-10-20)35(21-12-14-22(43-3)15-13-21)31(39)34(29,42)23-17-25-26(45-19-44-25)18-24(23)46-35/h5-7,9-10,12-15,17-18,27-29,31,39,41-42H,4,8,11,16,19H2,1-3H3,(H,36,40)/t27-,28-,29+,31+,33-,34-,35-/m0/s1 |
| Smiles | CC[C@@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=CC5=C(C=C4O3)OCO5)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients