methyl (1S,12R,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 156012998
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| Compound Synonyms | CHEMBL4639151 |
|---|---|
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVDGFEYPBBPQPN-FMCUPQPJSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -2.224 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.584 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2780737724137947 |
| Inchi | InChI=1S/C23H30N2O4/c1-5-14-12-25(2)20-10-16-15-8-6-7-9-18(15)24-21(16)19(28-3)11-17(14)23(20,13-26)22(27)29-4/h5-9,17,19-20,24,26H,10-13H2,1-4H3/b14-5-/t17-,19-,20+,23+/m1/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@@H](C[C@H]1[C@]2(CO)C(=O)OC)OC)NC4=CC=CC=C34)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients