2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
PubChem CID: 11968929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C41H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZYMBMMJXFSRCY-YRDWWHKTSA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -3.484 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.29 |
| Compound Name | 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.239283000000004 |
| Inchi | InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3/t21-,24?,25?,26?,27?,28+,29-,30+,31?,32+,33+,34-,36-,37-,38-,39+,40+,41+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OCC(C(C(CO)O)O)O)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients