Melodinine K
PubChem CID: 46850181
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| Compound Synonyms | melodinine K, dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo(22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39)nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate, dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate, CHEMBL1163260, DTXSID801046160, NSC815330, NSC-815330, 1228757-24-1 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C42H46N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQIMTIRTIOECPN-HEBOQUGASA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.332 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.092 |
| Compound Name | Melodinine K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.342 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0846516307692315 |
| Inchi | InChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C6C(=C5)[C@@H]7[C@H](O6)[C@H]([C@]8(CC(=C9[C@@]1([C@H]8N7CC1)C1=CC=CC=C1N9)C(=O)OC)CC)O)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melodinus Tenuicaudatus (Plant) Rel Props:Source_db:cmaup_ingredients