(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,6aR,6bS,8S,8aS,14bS)-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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10417870
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,6aR,6bS,8S,8aS,14bS)-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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C43H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVUSSFLOGJOFHV-UGBULOSSSA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -4.207 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.117 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,6aR,6bS,8S,8aS,14bS)-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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.644323200000004 |
| Inchi | InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23?,24?,25-,26?,27+,28+,29-,30-,31+,32-,33-,34+,35?,36+,37+,40+,41-,42-,43-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients