beta-D-Glucopyranosiduronic acid, (3beta,16beta)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-beta-D-galactopyranosyl-
PubChem CID: 101105716
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| Compound Synonyms | 358732-32-8, (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid, DTXSID601103403, beta-D-Glucopyranosiduronic acid, (3beta,16beta)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-beta-D-galactopyranosyl-, I(2)-D-Glucopyranosiduronic acid, (3I(2),16I(2))-28-(I(2)-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-I(2)-D-galactopyranosyl- |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C48H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLBINBPSEHGZTI-QEMWYUTRSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.059 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.342 |
| Compound Name | beta-D-Glucopyranosiduronic acid, (3beta,16beta)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-beta-D-galactopyranosyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 972.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 973.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.555219200000006 |
| Inchi | InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients