[(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate
PubChem CID: 162945245
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C37H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKTDLYZEHHAZJI-GGWJHTJCSA-N |
| Fcsp3 | 0.4324324324324324 |
| Logs | -5.282 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.691 |
| Compound Name | [(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.273 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.660338400000001 |
| Inchi | InChI=1S/C37H40N2O9/c1-5-21(2)33(41)38-30-12-9-17-39(30)34(42)32-31(23-10-7-6-8-11-23)37(24-13-15-25(44-4)16-14-24)35(47-22(3)40)36(32,43)26-18-28-29(46-20-45-28)19-27(26)48-37/h6-8,10-11,13-16,18-19,21,30-32,35,43H,5,9,12,17,20H2,1-4H3,(H,38,41)/t21-,30-,31+,32-,35-,36+,37+/m1/s1 |
| Smiles | CC[C@@H](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)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7 |
| 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