(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-[(8R,9R,15R)-9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl]oxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 137661417
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| Compound Synonyms | CHEMBL4099595 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-[(8R,9R,15R)-9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl]oxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C59H90O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IETZOHMZAMBBLF-RQOQREGLSA-N |
| Fcsp3 | 0.8305084745762712 |
| Logs | -3.566 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.696 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-[(8R,9R,15R)-9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl]oxycarbonyl-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 1054.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1054.62 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1055.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.7517886 |
| Inchi | InChI=1S/C59H90O16/c1-10-12-13-14-18-21-38(37(62)20-17-15-16-19-34(61)11-2)71-50(68)48-45(65)46(66)49(75-51-47(67)44(64)43(63)39(33-60)72-51)52(74-48)73-42-25-26-56(7)40(55(42,5)6)24-27-58(9)41(56)23-22-35-36-32-54(3,4)28-30-59(36,53(69)70)31-29-57(35,58)8/h11,22,34,36-49,51-52,60-67H,2,10,12-14,18,20-21,23-33H2,1,3-9H3,(H,69,70)/t34-,36+,37-,38-,39-,40+,41-,42+,43-,44+,45+,46+,47-,48+,49-,51+,52-,56+,57-,58-,59+/m1/s1 |
| Smiles | CCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)OC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients