(3I(2),4I+/-,16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al
PubChem CID: 12302290
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| Compound Synonyms | DTXSID601174622, (3I(2),4I+/-,16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADNECYMNLPKRN-HAIONMGCSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.835 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.859 |
| Compound Name | (3I(2),4I+/-,16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.250089600000002 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients