dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate
PubChem CID: 11048966
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H26N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMLGWPFZAAVCBS-BAQUWZKJSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.576 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.737 |
| Compound Name | dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-4-methoxy-13-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.169 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0174518352941186 |
| Inchi | InChI=1S/C24H26N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-10-9-21(18(28)24(23,31)19(29)33-2)8-7-15(27)25-12-11-22(13,23)17(21)25/h4-8,17-18,28,31H,9-12H2,1-3H3/t17-,18+,21-,22+,23-,24+/m0/s1 |
| Smiles | COC1=CC=CC2=C1N([C@]34[C@]25CCN6[C@H]5[C@@](CC3)(C=CC6=O)[C@H]([C@]4(C(=O)OC)O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients