[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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: 44451339
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| Compound Synonyms | CHEMBL437417 |
|---|---|
| Topological Polar Surface Area | 528.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 103.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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 | -4.0 |
| Is Pains | False |
| Molecular Formula | C69H110O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZJNCSYKDUMCAX-ALHUOSMNSA-N |
| Fcsp3 | 0.9420289855072465 |
| Rotatable Bond Count | 18.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-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 | 1482.69 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1482.69 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.305151000000009 |
| Inchi | InChI=1S/C69H110O34/c1-26-38(76)44(82)54(101-59-49(87)45(83)51(27(2)94-59)98-58-50(88)52(32(75)24-92-58)99-56-46(84)39(77)30(73)22-90-56)61(93-26)103-63(89)69-17-15-64(3,4)19-29(69)28-9-10-36-65(5)13-12-37(66(6,25-72)35(65)11-14-68(36,8)67(28,7)16-18-69)97-62-55(102-60-48(86)43(81)41(79)33(20-70)95-60)53(42(80)34(21-71)96-62)100-57-47(85)40(78)31(74)23-91-57/h9,25-27,29-62,70-71,73-88H,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+,65+,66+,67-,68-,69+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(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@@H]2CC(CC3)(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)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