[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: 44451443
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| Compound Synonyms | CHEMBL429859 |
|---|---|
| Topological Polar Surface Area | 548.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 105.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 | C70H112O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCAXENYJFBUQBB-WPCSTFNVSA-N |
| Fcsp3 | 0.9428571428571428 |
| Rotatable Bond Count | 19.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 | 1512.7 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1512.7 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1513.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.381212200000011 |
| Inchi | InChI=1S/C70H112O35/c1-26-38(77)46(85)55(103-61-51(90)54(102-59-49(88)44(83)41(80)32(20-71)96-59)52(27(2)95-61)100-57-47(86)39(78)30(75)23-92-57)62(94-26)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-74)35(66)11-14-69(36,8)68(28,7)16-18-70)99-63-56(104-60-50(89)45(84)42(81)33(21-72)97-60)53(43(82)34(22-73)98-63)101-58-48(87)40(79)31(76)24-93-58/h9,25-27,29-63,71-73,75-90H,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+,66+,67+,68-,69-,70+/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)CO)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