(2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxydodecanamide
PubChem CID: 163087720
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxydodecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C35H67NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGQGMSVUSQHADH-RUBAWHMHSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.247 |
| Rotatable Bond Count | 28.0 |
| Logd | 3.745 |
| Compound Name | (2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxydodecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 661.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 661.476 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 661.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.241291600000001 |
| Inchi | InChI=1S/C35H67NO10/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(38)30(40)26(25-45-35-33(43)32(42)31(41)29(24-37)46-35)36-34(44)28(39)23-21-19-16-12-10-8-6-4-2/h15,17,26-33,35,37-43H,3-14,16,18-25H2,1-2H3,(H,36,44)/b17-15-/t26-,27+,28+,29+,30-,31+,32-,33+,35+/m0/s1 |
| Smiles | CCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCC/C=C\CCCCCCCC)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients