10-[(2R,3R,4S,5S,6R)-6-(butanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 5315276
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 10-[(2R,3R,4S,5S,6R)-6-(butanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C40H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEJZBLSEQHTJRX-IWVOJEJNSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.107 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.867 |
| Compound Name | 10-[(2R,3R,4S,5S,6R)-6-(butanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8091342000000035 |
| Inchi | InChI=1S/C40H64O11/c1-8-9-29(43)49-20-24-30(44)31(45)32(46)33(50-24)51-28-13-14-36(4)25(37(28,5)21-41)12-15-38(6)26(36)11-10-22-23-18-35(2,3)16-17-40(23,34(47)48)27(42)19-39(22,38)7/h10,23-28,30-33,41-42,44-46H,8-9,11-21H2,1-7H3,(H,47,48)/t23?,24-,25?,26?,27?,28?,30-,31+,32-,33+,36?,37?,38?,39?,40?/m1/s1 |
| Smiles | CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)O)O)C)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients