19-O-beta-D-carboxyglucopyranosyl-12-O-beta-D-glucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene
PubChem CID: 24879400
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| Compound Synonyms | 19-O-beta-D-carboxyglucopyranosyl-12-O-beta-D-glucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene, 1011714-20-7, 19-O-D-Carboxyglucopyranosyl-12-O-D-glucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene, CHEMBL448745, HY-N12547, AKOS040763509, FS-8315, CS-0928912, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJRLDWGHZUUHJO-BDONCRHMSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.021 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.235 |
| Compound Name | 19-O-beta-D-carboxyglucopyranosyl-12-O-beta-D-glucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5428382851063858 |
| Inchi | InChI=1S/C32H48O15/c1-13(10-33)15-9-14-5-6-18-31(2,19(14)22(38)27(15)46-28-25(41)23(39)20(36)16(11-34)44-28)7-4-8-32(18,3)30(43)47-29-26(42)24(40)21(37)17(12-35)45-29/h9,13,16-18,20-21,23-26,28-29,33-42H,4-8,10-12H2,1-3H3/t13-,16-,17-,18-,20-,21-,23+,24+,25-,26-,28+,29+,31+,32+/m1/s1 |
| Smiles | C[C@H](CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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