(4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid
PubChem CID: 101098007
Connections displayed (default: 10).
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| Topological Polar Surface Area | 306.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C47H70O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPFQLUJIWCXOBV-TXFLJNNVSA-N |
| Fcsp3 | 0.8723404255319149 |
| Logs | -3.468 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.589 |
| Compound Name | (4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.451 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 939.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.572559600000002 |
| Inchi | InChI=1S/C47H70O19/c1-41(2)14-16-46(39(59)65-37-30(53)29(52)28(51)24(19-48)62-37)17-15-44(6)21(23(46)18-41)8-9-26-43(5)12-10-22(42(3,4)25(43)11-13-45(26,44)7)32-35-33(31(54)34(63-32)36(55)56)66-47(60,38(57)58)40(64-35)61-20-27(49)50/h8,22-26,28-35,37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28-,29+,30-,31+,32+,33+,34+,35+,37+,40?,43+,44-,45-,46+,47?/m1/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)O)O)O)C)C)(C)C)[C@H]7[C@H]8[C@H]([C@@H]([C@H](O7)C(=O)O)O)OC(C(O8)OCC(=O)O)(C(=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