(2S,4S)-6-[[(4S,4aR,6bS,14aR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 5321419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4S)-6-[[(4S,4aR,6bS,14aR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTDAHAWQAGSZDD-LCLVXRJQSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S,4S)-6-[[(4S,4aR,6bS,14aR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.586530800000002 |
| Inchi | InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21?,23?,24?,25-,26-,27?,28?,29+,30?,31?,32?,33?,34+,35?,36+,37-,38?,40?,41+,42?,44?,45?,46-,47-,48?/m1/s1 |
| Smiles | CC1[C@@H](C(C(C(O1)O[C@H]2[C@@H](OC(C(C2O)O)CO)OC3[C@H](C([C@H](OC3OC4CCC5([C@H]([C@@]4(C)CO)CCC6([C@@H]5CC=C7[C@]6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients