[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 44451387
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| Compound Synonyms | CHEMBL428262 |
|---|---|
| Topological Polar Surface Area | 607.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 113.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -6.2 |
| Is Pains | False |
| Molecular Formula | C74H118O39 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKBPLPOKQUMKFA-WIRDOEFOSA-N |
| Fcsp3 | 0.945945945945946 |
| Rotatable Bond Count | 20.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1630.73 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1630.73 |
| Hydrogen Bond Acceptor Count | 39.0 |
| Molecular Weight | 1631.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.743257800000009 |
| Inchi | InChI=1S/C74H118O39/c1-26-40(82)47(89)58(111-64-53(95)48(90)55(27(2)103-64)108-63-54(96)56(32(80)23-100-63)109-62-51(93)44(86)35(24-101-62)106-60-49(91)41(83)30(78)21-98-60)66(102-26)113-68(97)74-16-15-69(3,4)17-29(74)28-9-10-37-70(5)13-12-39(71(6,25-77)36(70)11-14-72(37,7)73(28,8)18-38(74)81)107-67-59(112-65-52(94)46(88)43(85)33(19-75)104-65)57(45(87)34(20-76)105-67)110-61-50(92)42(84)31(79)22-99-61/h9,25-27,29-67,75-76,78-96H,10-24H2,1-8H3/t26-,27+,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+,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,70+,71+,72-,73-,74-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CCC5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients