methyl (3S,4S,5R,6R,9R)-3,6-dihydroxy-2,10-dioxo-11,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate
PubChem CID: 101894431
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3S,4S,5R,6R,9R)-3,6-dihydroxy-2,10-dioxo-11,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H22N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIBGFVKPIHLAEW-DYRGRVSNSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.454 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.274 |
| Compound Name | methyl (3S,4S,5R,6R,9R)-3,6-dihydroxy-2,10-dioxo-11,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.148 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2079281724137934 |
| Inchi | InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16+,21+/m1/s1 |
| Smiles | COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1[C@@]3(C(=O)C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients