methyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID: 24770431
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URMDECIKIVKLOC-AOWGFEFVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.023 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.827 |
| Compound Name | methyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2717282444444447 |
| Inchi | InChI=1S/C21H26N2O4/c1-27-17(25)21(26)16(24)18-7-4-11-23-12-10-19(15(18)23)13-5-2-3-6-14(13)22-20(19,21)9-8-18/h2-3,5-6,15-16,22,24,26H,4,7-12H2,1H3/t15-,16-,18-,19+,20-,21+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]([C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4)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