(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 102193801
Connections displayed (default: 10).
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| Topological Polar Surface Area | 457.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C53H82O28S |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQIVLKPMINNQMI-ILFUSGJASA-N |
| Fcsp3 | 0.8867924528301887 |
| Logs | -1.352 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.356 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1198.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1198.47 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1199.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.588523600000007 |
| Inchi | InChI=1S/C53H82O28S/c1-48(2)14-16-53(47(69)80-45-34(62)32(60)37(25(20-55)75-45)81-82(70,71)72)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)76-46-40(79-44-33(61)31(59)30(58)24(19-54)74-44)38(35(63)39(78-46)42(67)68)77-43(36(64)41(65)66)73-21-29(56)57/h8,23-28,30-40,43-46,54-55,58-64H,9-21H2,1-7H3,(H,56,57)(H,65,66)(H,67,68)(H,70,71,72)/t23-,24+,25+,26-,27+,28-,30+,31-,32+,33+,34+,35-,36-,37+,38-,39-,40+,43-,44-,45-,46+,50-,51+,52+,53-/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(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OS(=O)(=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]([C@H](C(=O)O)O)OCC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients