methyl (1S,10R,15S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
PubChem CID: 156012416
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| Compound Synonyms | CHEMBL4636647 |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,10R,15S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPKMKKDJAWRIOB-AVWJTIDDSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.353 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.73 |
| Compound Name | methyl (1S,10R,15S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.890728244444445 |
| Inchi | InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13-,14?,17-,20-,21+/m0/s1 |
| Smiles | C[C@@H](C1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients