dimethyl (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-6-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
PubChem CID: 24178780
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | dimethyl (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-6-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H30N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FELVAZDUIFIGTH-GHZRSYSQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.817 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.178 |
| Compound Name | dimethyl (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-6-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9164502352941186 |
| Inchi | InChI=1S/C24H30N2O8/c1-32-13-4-5-15-14(12-13)22-9-11-25-10-6-16(27)21(17(22)25)7-8-23(22,26(15)20(30)34-3)24(31,18(21)28)19(29)33-2/h4-5,12,16-18,27-28,31H,6-11H2,1-3H3/t16-,17-,18-,21+,22+,23-,24+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)N([C@]34[C@]25CCN6[C@H]5[C@@](CC3)([C@H](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