(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-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: 101108957
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-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 | 2.6 |
| Molecular Formula | C30H31NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMZWOTYETIZKIT-FBXUSQSGSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.502 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.896 |
| Compound Name | (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-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 | 549.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 549.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 549.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.781571200000004 |
| Inchi | InChI=1S/C30H31NO9/c1-31(2)28(33)22-23(16-9-7-6-8-10-16)30(17-11-12-18(35-3)19(13-17)36-4)29(34,27(22)32)24-20(40-30)14-21-25(26(24)37-5)39-15-38-21/h6-14,22-23,27,32,34H,15H2,1-5H3/t22-,23-,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=CC(=C(C=C5)OC)OC)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