(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101357082
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 | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C43H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDHFCNJSNVRBDA-ZRTIRIHISA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -4.112 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.547 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.135717000000005 |
| Inchi | InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,40+,41+,42+,43+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)OC)([C@@H](C[C@@H](C3(C)C)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Betonica (Plant) Rel Props:Source_db:cmaup_ingredients