10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
PubChem CID: 11968458
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| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C41H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZWDXDONQAMEHX-TVERUFFESA-N |
| Fcsp3 | 0.902439024390244 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.419 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 812.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 812.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.667271400000004 |
| Inchi | InChI=1S/C41H64O16/c1-36(34(50)51)10-12-41(35(52)53)13-11-39(4)19(20(41)14-36)6-7-25-37(2)15-21(44)31(38(3,18-43)24(37)8-9-40(25,39)5)57-32-29(48)27(46)23(17-54-32)56-33-30(49)28(47)26(45)22(16-42)55-33/h6,20-33,42-49H,7-18H2,1-5H3,(H,50,51)(H,52,53)/t20?,21?,22-,23-,24?,25?,26-,27+,28+,29-,30-,31?,32+,33+,36?,37?,38?,39?,40?,41?/m1/s1 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients