14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
PubChem CID: 46232738
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| Compound Synonyms | CHEMBL601640, BDBM50306911, 8-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H19NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMZVZDXTSLWMHR-MAEOEUOPSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -6.049 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.641 |
| Compound Name | 14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.106 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 441.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7607804000000007 |
| Inchi | InChI=1S/C22H19NO9/c24-6-14-17(25)18(26)19(27)22(32-14)31-12-3-1-2-8-9(12)4-11-15-10(21(28)23-11)5-13-20(16(8)15)30-7-29-13/h1-5,14,17-19,22,24-27H,6-7H2,(H,23,28)/t14-,17-,18+,19-,22-/m1/s1 |
| Smiles | C1OC2=C(O1)C3=C4C=CC=C(C4=CC5=C3C(=C2)C(=O)N5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients