O2-Natafuranamine
PubChem CID: 53319040
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | O2-Natafuranamine, CHEMBL1651042, CHEBI:70421, ((1S,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-benzamido-10-((1S)-1-(dimethylamino)ethyl)-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo(16.2.1.02,4.04,17.06,14.09,13)henicos-6-en-16-yl) acetate, [(1S,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-benzamido-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-yl] acetate, BDBM50335584, Q27138759 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-benzamido-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 3.6 |
| Molecular Formula | C35H48N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMPGPMBHVLLRMF-FGCNPPJOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.668 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.505 |
| Compound Name | O2-Natafuranamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.351 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.70467321395349 |
| Inchi | InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@H]4[C@@]5(CO[C@@H]([C@@H]5NC(=O)C6=CC=CC=C6)[C@@H]7[C@@]4(C3)O7)C)OC(=O)C)C)C)O)N(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients