(2R,3R,4R,5S,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 145948603
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4299549 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C49H72O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNQPNIBUILJBKH-DUJOXMJJSA-N |
| Fcsp3 | 0.8775510204081632 |
| Logs | -3.927 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.121 |
| Compound Name | (2R,3R,4R,5S,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 980.462 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 980.462 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 981.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3523890000000005 |
| Inchi | InChI=1S/C49H72O20/c1-19-26(51)27(52)32(57)40(64-19)68-36-31(56)29(54)34(39(60)61)67-42(36)69-35-30(55)28(53)33(38(58)59)66-41(35)65-25-10-11-47(6)24(44(25,2)3)9-12-49(8)37(47)23(50)15-21-22-17-45(4)16-20(18-63-43(45)62)46(22,5)13-14-48(21,49)7/h15,19-20,22,24-37,40-42,51-57H,9-14,16-18H2,1-8H3,(H,58,59)(H,60,61)/t19-,20-,22-,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-,35-,36+,37-,40-,41-,42-,45-,46+,47+,48-,49-/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]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@@H]4CC[C@@]5([C@@H](C4(C)C)CC[C@]6([C@H]5C(=O)C=C7[C@@]6(CC[C@]8([C@H]7C[C@@]9(C[C@H]8COC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients