11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 11968415
Connections displayed (default: 10).
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| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C42H66O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDFRNDTWXKVHOD-ILGIHLBOSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.077 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.716 |
| Compound Name | 11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.435 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.129238800000003 |
| Inchi | InChI=1S/C42H66O16/c1-37(19-45)12-14-42(36(54)58-34-32(51)30(49)28(47)23(18-44)56-34)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(41(5,35(52)53)25(38)8-11-40(24,39)4)57-33-31(50)29(48)27(46)22(17-43)55-33/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21?,22-,23-,24?,25?,26?,27-,28-,29+,30+,31-,32-,33+,34+,37?,38?,39?,40?,41?,42?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients