Melodinine J
PubChem CID: 46906968
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| Compound Synonyms | melodinine J, methyl (1R,12R,19S)-12-ethyl-4-((15S,17R,19S)-15-ethyl-1,11-diazapentacyclo(9.6.2.02,7.08,18.015,19)nonadeca-2,4,6,8(18)-tetraen-17-yl)-5-hydroxy-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate, methyl (1R,12R,19S)-12-ethyl-4-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate, CHEMBL1164410 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-4-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C40H46N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLWUAVMKUSVYBM-DOOJHXRUSA-N |
| Fcsp3 | 0.525 |
| Logs | -3.828 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.32 |
| Compound Name | Melodinine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.357 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.626334812765958 |
| Inchi | InChI=1S/C40H46N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-7,9-11,14,20-21,31,35,37,41,45H,4-5,8,12-13,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@H](C2)C6=CC7=C(C=C6O)NC8=C(C[C@@]9(C=CCN1[C@@H]9[C@@]78CC1)CC)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melodinus Tenuicaudatus (Plant) Rel Props:Source_db:cmaup_ingredients