(1S,11S,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
PubChem CID: 154496716
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11S,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSTPNQLNQBRLQF-GKSQQYPGSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.033 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.118 |
| Compound Name | (1S,11S,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 317.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3881576782608698 |
| Inchi | InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16+,17+/m1/s1 |
| Smiles | CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2[C@H](C4=CC5=C(C=C34)OCO5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysobalanus Icaco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients