(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9-acetyloxy-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 11158973
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 321.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9-acetyloxy-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C49H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSUHLQPBYGDEQL-FFNBVSDCSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.411 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.248 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9-acetyloxy-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-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 | 986.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 986.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 987.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.977686600000002 |
| Inchi | InChI=1S/C49H78O20/c1-21-29(54)31(56)34(59)41(64-21)68-36-30(55)25(53)18-63-42(36)69-37-33(58)32(57)35(40(61)62)67-43(37)66-28-12-13-46(5)26(47(28,6)20-51)11-14-49(8)27(46)10-9-23-24-17-44(3,19-50)38(60)39(65-22(2)52)45(24,4)15-16-48(23,49)7/h9,21,24-39,41-43,50-51,53-60H,10-20H2,1-8H3,(H,61,62)/t21-,24-,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39+,41-,42-,43+,44+,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](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8OC(=O)C)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinosophora Koreensis (Plant) Rel Props:Source_db:cmaup_ingredients