(2S,3R,4R,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 6325487
Connections displayed (default: 10).
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| Topological Polar Surface Area | 368.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C53H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFWQSOKCZNQKX-VKLSTLATSA-N |
| Fcsp3 | 0.9056603773584906 |
| Logs | -2.724 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.289 |
| Compound Name | (2S,3R,4R,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(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 | 1086.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1087.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.795039200000004 |
| Inchi | InChI=1S/C53H82O23/c1-22-30(57)32(59)34(61)44(70-22)73-38-25(56)20-69-43(36(38)63)75-40-39(74-45-35(62)33(60)31(58)26(19-54)71-45)37(64)46(76-41(40)42(65)66)72-29-11-12-49(4)27(50(29,5)21-55)10-13-52(7)28(49)9-8-23-24-18-48(2,3)14-16-53(24,47(67)68)17-15-51(23,52)6/h8,21-22,24-41,43-46,54,56-64H,9-20H2,1-7H3,(H,65,66)(H,67,68)/t22-,24?,25+,26+,27?,28?,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41-,43-,44-,45-,46+,49-,50+,51?,52+,53-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5(C([C@@]4(C)C=O)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients