(1S,9R,15R,16S,18R,19R,20S,21S,29R,35R,36S,38R,39R,40S)-15,35-dioxido-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene
PubChem CID: 21589101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,9R,15R,16S,18R,19R,20S,21S,29R,35R,36S,38R,39R,40S)-15,35-dioxido-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C38H40N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLBPQSFUMJXQQH-XEQAPHBESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -0.515 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.953 |
| Compound Name | (1S,9R,15R,16S,18R,19R,20S,21S,29R,35R,36S,38R,39R,40S)-15,35-dioxido-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.305 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6335678782608705 |
| Inchi | InChI=1S/C38H40N4O4/c43-41-13-11-37-25-5-1-3-7-27(25)39-33(37)31-23(17-29(37)41)21(19-41)10-16-46-36(31)40-28-8-4-2-6-26(28)38-12-14-42(44)20-22-9-15-45-35(39)32(34(38)40)24(22)18-30(38)42/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,41+,42+/m0/s1 |
| Smiles | C1C[N@+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CC[N@+]1(CC9=CCO7)[O-])C1=CC=CC=C61)[O-] |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Dolichothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Youngia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients