Ufcgpjwmjbsbeb-fpwovrjgsa-
PubChem CID: 10995951
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| Compound Synonyms | UFCGPJWMJBSBEB-FPWOVRJGSA-, InChI=1/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+, |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,9R,11S,14R,16S,19S,22S)-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C37H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFCGPJWMJBSBEB-FPWOVRJGSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -5.027 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.332 |
| Compound Name | Ufcgpjwmjbsbeb-fpwovrjgsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.881438200000003 |
| Inchi | InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+,36+,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC[C@]26[C@H]1[C@@]7(CC[C@@](O7)(OC6)C(C)(C)O)C)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients