(5R,6aS,9R)-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
PubChem CID: 6324877
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (5R,6aS,9R)-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C41H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSXHXTSHVXWZBG-HXJCPYFQSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.951 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.398 |
| Compound Name | (5R,6aS,9R)-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.45 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 767.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.969789200000003 |
| Inchi | InChI=1S/C41H66O13/c1-36(2)13-14-41(19-44)22(15-36)21-7-8-26-37(3)11-10-28(54-35-33(50)31(48)29(46)23(17-42)53-35)38(4,20-51-34-32(49)30(47)24(18-43)52-34)25(37)9-12-39(26,5)40(21,6)16-27(41)45/h7,19,22-35,42-43,45-50H,8-18,20H2,1-6H3/t22?,23-,24-,25?,26?,27-,28?,29-,30-,31+,32-,33-,34+,35+,37?,38+,39?,40-,41?/m1/s1 |
| Smiles | C[C@@]12C[C@H](C3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO[C@@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(C)C)C=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Source_db:cmaup_ingredients