methyl (1R,12R,19S)-12-ethyl-4-[(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID: 102595414
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-4-[(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-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 | 6.5 |
| Molecular Formula | C41H46N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQWXPMGCNIJOIB-QNYBRNDSSA-N |
| Fcsp3 | 0.4878048780487805 |
| Logs | -4.941 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.435 |
| Compound Name | methyl (1R,12R,19S)-12-ethyl-4-[(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.357 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7621828000000015 |
| Inchi | InChI=1S/C41H46N4O3/c1-5-39-14-9-17-43-19-13-26-25-11-7-8-12-31(25)45(34(26)36(39)43)32(24-39)27-21-29-30(22-33(27)47-3)42-35-28(37(46)48-4)23-40(6-2)15-10-18-44-20-16-41(29,35)38(40)44/h7-12,14-15,21-22,32,36,38,42H,5-6,13,16-20,23-24H2,1-4H3/t32?,36-,38-,39+,40-,41-/m0/s1 |
| Smiles | CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6OC)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