(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 10819104
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| Compound Synonyms | CHEMBL2043374, DTXSID301106503, 184095-70-3, (3I(2),4I+/-)-28-(I(2)-D-Glucopyranosyloxy)-23-hydroxy-28-oxo-30-noroleana-12,20(29)-dien-3-yl I(2)-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C41H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZLYKCFSWUWOSX-GUZNCPQZSA-N |
| Fcsp3 | 0.8536585365853658 |
| Logs | -3.246 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.109 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.393478400000005 |
| Inchi | InChI=1S/C41H62O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,21-32,34-35,42-49H,1,7-18H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salicornia Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all