dimethyl (1R,9S,16S,17R,18S,21S)-4,17,18-trihydroxy-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: 162845524
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 | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1R,9S,16S,17R,18S,21S)-4,17,18-trihydroxy-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 | 1.1 |
| Molecular Formula | C23H26N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTDDNOQQEPHJBD-QKIVABDASA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.108 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.117 |
| Compound Name | dimethyl (1R,9S,16S,17R,18S,21S)-4,17,18-trihydroxy-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 | 442.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.132151600000001 |
| Inchi | InChI=1S/C23H26N2O7/c1-31-18(28)23(30)17(27)20-7-4-11-24-12-10-21(16(20)24)13-5-3-6-14(26)15(13)25(19(29)32-2)22(21,23)9-8-20/h3-7,16-17,26-27,30H,8-12H2,1-2H3/t16-,17-,20-,21+,22-,23+/m1/s1 |
| Smiles | COC(=O)[C@]1([C@@H]([C@]23CC[C@@]14[C@]5([C@@H]2N(CC5)CC=C3)C6=C(N4C(=O)OC)C(=CC=C6)O)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