(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 11968681
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C36H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLCCVSJOSFQMRH-LLTYDEKQSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.093 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.192 |
| Compound Name | (2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.975294800000004 |
| Inchi | InChI=1S/C36H58O6/c1-19-20(2)22-12-16-34(7)23(28(22)36(9,40)21(19)3)10-11-26-33(6)15-14-27(32(4,5)25(33)13-17-35(26,34)8)42-31-30(39)29(38)24(37)18-41-31/h10-11,19-22,24-27,29-31,37-40H,12-18H2,1-9H3/t19-,20+,21+,22?,24-,25?,26?,27?,29-,30+,31-,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@H]1[C@H](C2CC[C@@]3(C(=C2[C@]([C@@H]1C)(C)O)C=CC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients