2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
PubChem CID: 11968928
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| Topological Polar Surface Area | 326.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C47H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WARVCCYDDIXGPS-MSIPDLLMSA-N |
| Fcsp3 | 0.8936170212765957 |
| Logs | -3.165 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.254 |
| Compound Name | 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 944.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 945.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.044857200000004 |
| Inchi | InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21H2,1-6H3/t22-,25?,26?,27+,28?,29?,30+,31-,32+,33?,34+,35-,36+,37+,38+,39-,40-,42-,43-,44-,45+,46+,47+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OCC(C(C(CO)O)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients