(10S,11R,12R,13S,14R)-10,11-dihydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide
PubChem CID: 21599976
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10S,11R,12R,13S,14R)-10,11-dihydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H31NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASMWUNIIUGWPST-VEHKLXOOSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.006 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.38 |
| Compound Name | (10S,11R,12R,13S,14R)-10,11-dihydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 565.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.195 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 565.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.645843048780491 |
| Inchi | InChI=1S/C30H31NO10/c1-31(2)28(34)20-21(15-9-7-6-8-10-15)30(16-11-12-17(36-3)24(37-4)23(16)32)29(35,27(20)33)22-18(41-30)13-19-25(26(22)38-5)40-14-39-19/h6-13,20-21,27,32-33,35H,14H2,1-5H3/t20-,21-,27-,29+,30+/m1/s1 |
| Smiles | CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(C4=C(C=C3O2)OCO4)OC)O)C5=C(C(=C(C=C5)OC)OC)O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients