butyl (2S,3S,4S,5R,6R)-6-[[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]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 11968967
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | butyl (2S,3S,4S,5R,6R)-6-[[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]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C57H92O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITUZCAGKIFGPEA-YDBGLYDRSA-N |
| Fcsp3 | 0.9298245614035088 |
| Logs | -3.858 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.225 |
| Compound Name | butyl (2S,3S,4S,5R,6R)-6-[[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]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1144.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1144.6 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1145.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.6428080000000085 |
| Inchi | InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27?,28-,29-,30-,31?,32?,33?,34+,35-,36-,37+,38+,39-,40-,41-,42+,43+,44+,45-,47-,48+,49+,50-,54?,55?,56?,57?/m1/s1 |
| Smiles | CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O[C@@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients