(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4-hydroxy-5-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 23304609
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4-hydroxy-5-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C43H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBSZDWUAVUDYAK-SVDKBOJXSA-N |
| Fcsp3 | 0.9534883720930232 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4-hydroxy-5-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.492 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 812.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1390170000000035 |
| Inchi | InChI=1S/C43H72O14/c1-37(2)13-14-42(20-46)23(16-37)22-15-24(53-8)34-39(5)11-10-29(38(3,4)27(39)9-12-40(34,6)41(22,7)17-28(42)48)57-43(21-47)35(52)33(26(19-45)56-43)55-36-32(51)31(50)30(49)25(18-44)54-36/h15,23-36,44-52H,9-14,16-21H2,1-8H3/t23?,24?,25-,26-,27?,28?,29?,30-,31-,32-,33-,34?,35-,36+,39?,40?,41?,42?,43+/m1/s1 |
| Smiles | CC1(CCC2(C(C1)C3=CC(C4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O[C@]6([C@@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)C)OC)CO)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients