(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 44576217
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL508837 |
|---|---|
| Topological Polar Surface Area | 388.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C54H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRNOJFXWLIIKNP-SBXAPUCFSA-N |
| Fcsp3 | 0.9074074074074074 |
| Logs | -2.841 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.84 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1116.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1116.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1117.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.088300400000007 |
| Inchi | InChI=1S/C54H84O24/c1-21-30(58)33(61)38(66)44(71-21)76-41-35(63)31(59)22(2)72-46(41)78-48(70)54-16-15-49(3,4)17-24(54)23-9-10-27-50(5)13-12-29(51(6,20-56)26(50)11-14-52(27,7)53(23,8)18-28(54)57)74-47-42(37(65)36(64)40(75-47)43(68)69)77-45-39(67)34(62)32(60)25(19-55)73-45/h9,20-22,24-42,44-47,55,57-67H,10-19H2,1-8H3,(H,68,69)/t21-,22+,24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,50-,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silene Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients