methyl (1R,12R,13R,14S,15E)-1-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
PubChem CID: 145965640
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| Compound Synonyms | CHEMBL4209176 |
|---|---|
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,12R,13R,14S,15E)-1-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C40H47N4O2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTCQHYVWHLCKPV-VUNOQCIESA-N |
| Fcsp3 | 0.525 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1R,12R,13R,14S,15E)-1-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 615.37 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 615.37 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 615.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.394485617391305 |
| Inchi | InChI=1S/C40H47N4O2/c1-5-23-15-22-16-30-36-28(13-14-43(20-22)37(23)30)27-12-11-25(17-33(27)41-36)40-19-31-24(6-2)21-44(40,3)34(35(31)39(45)46-4)18-29-26-9-7-8-10-32(26)42-38(29)40/h6-12,17,22-23,30-31,34-35,37,41-42H,5,13-16,18-21H2,1-4H3/q+1/b24-6-/t22-,23+,30+,31-,34-,35-,37+,40-,44?/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@@]67C[C@H]\8[C@H]([C@H]([N+]6(C/C8=C/C)C)CC9=C7NC1=CC=CC=C91)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients