methyl (1S,9R,10S,13E,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
PubChem CID: 163191103
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| Topological Polar Surface Area | 85.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9R,10S,13E,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUJPMVSZRHRLJT-ZEXSVNGPSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.145 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.429 |
| Compound Name | methyl (1S,9R,10S,13E,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0785132000000006 |
| Inchi | InChI=1S/C23H28N2O5/c1-4-15-12-24-19-11-17(15)21(20(27)28-3,13-29-14(2)26)22-9-10-30-23(19,22)25-18-8-6-5-7-16(18)22/h4-8,17,19,24-25H,9-13H2,1-3H3/b15-4-/t17-,19+,21+,22+,23+/m1/s1 |
| Smiles | C/C=C\1/CN[C@H]2C[C@H]1[C@@]([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)(COC(=O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients