dimethyl (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
PubChem CID: 11812312
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| 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-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C23H28N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IICJDWBFZMYHKV-JPFPGMPJSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.809 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.141 |
| Compound Name | dimethyl (1S,9R,15S,16S,17S,18R,21R)-15,17,18-trihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.19 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.823350800000001 |
| Inchi | InChI=1S/C23H28N2O7/c1-31-18(28)23(30)17(27)20-8-9-22(23)21(10-12-24(16(20)21)11-7-15(20)26)13-5-3-4-6-14(13)25(22)19(29)32-2/h3-6,15-17,26-27,30H,7-12H2,1-2H3/t15-,16-,17-,20+,21+,22-,23+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]([C@@]23CC[C@]14[C@@]5([C@H]2N(CC[C@@H]3O)CC5)C6=CC=CC=C6N4C(=O)OC)O)O |
| 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