(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162879535
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| Compound Synonyms | CHEMBL5289066 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C54H88O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVMAPBJQCGSNSC-HEACKYBYSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.58 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1088.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1089.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.667611200000008 |
| Inchi | InChI=1S/C54H88O22/c1-22-31(57)34(60)39(65)45(69-22)73-30-19-49(3,4)18-25-24-10-11-28-51(6)14-13-29(52(7,21-56)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-48-43(38(64)37(63)41(74-48)44(67)68)76-47-42(36(62)33(59)26(20-55)71-47)75-46-40(66)35(61)32(58)23(2)70-46/h10,22-23,25-43,45-48,55-66H,11-21H2,1-9H3,(H,67,68)/t22-,23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)C)(C)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients