[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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: 44451291
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| Compound Synonyms | CHEMBL408275 |
|---|---|
| Topological Polar Surface Area | 554.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 108.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | -4.1 |
| Is Pains | False |
| Molecular Formula | C72H114O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAPMQZJCNREABR-DZSGTMKESA-N |
| Fcsp3 | 0.9305555555555556 |
| Rotatable Bond Count | 21.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | 1554.71 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1554.71 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1555.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.522441600000009 |
| Inchi | InChI=1S/C72H114O36/c1-27-40(79)48(87)57(106-63-53(92)56(54(28(2)98-63)103-59-49(88)41(80)32(77)23-95-59)105-62-52(91)47(86)44(83)36(101-62)25-94-29(3)76)64(97-27)108-66(93)72-18-16-67(4,5)20-31(72)30-10-11-38-68(6)14-13-39(69(7,26-75)37(68)12-15-71(38,9)70(30,8)17-19-72)102-65-58(107-61-51(90)46(85)43(82)34(21-73)99-61)55(45(84)35(22-74)100-65)104-60-50(89)42(81)33(78)24-96-60/h10,26-28,31-65,73-74,77-92H,11-25H2,1-9H3/t27-,28+,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+,68+,69+,70-,71-,72+/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)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)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