[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 14588328
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| Compound Synonyms | CHEMBL4475052, InChI=1/C62H100O29/c1-24-47(88-52-46(78)48(30(66)22-82-52)89-51-43(75)37(69)28(64)20-81-51)41(73)45(77)53(85-24)90-49-38(70)29(65)21-83-55(49)91-56(79)62-16-15-57(2,3)17-26(62)25-9-10-33-59(6)13-12-35(58(4,5)32(59)11-14-60(33,7)61(25,8)18-34(62)67)87-54-4 |
|---|---|
| Topological Polar Surface Area | 452.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C62H100O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIOIVRWPFHCJTK-HRVZHFCNSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -3.121 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.354 |
| Compound Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1308.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1308.64 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.346208600000009 |
| Inchi | InChI=1S/C62H100O29/c1-24-47(88-52-46(78)48(30(66)22-82-52)89-51-43(75)37(69)28(64)20-81-51)41(73)45(77)53(85-24)90-49-38(70)29(65)21-83-55(49)91-56(79)62-16-15-57(2,3)17-26(62)25-9-10-33-59(6)13-12-35(58(4,5)32(59)11-14-60(33,7)61(25,8)18-34(62)67)87-54-44(76)40(72)39(71)31(86-54)23-84-50-42(74)36(68)27(63)19-80-50/h9,24,26-55,63-78H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients