3-O-[[(3S,4R,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl] 1-O-methyl propanedioate
PubChem CID: 6325672
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 327.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | 3-O-[[(3S,4R,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C52H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUSAHTLVCFPQER-BYALQOHYSA-N |
| Fcsp3 | 0.903846153846154 |
| Logs | -3.766 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.276 |
| Compound Name | 3-O-[[(3S,4R,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1043.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.117983399999999 |
| Inchi | InChI=1S/C52H82O21/c1-24-34(57)36(59)39(62)44(69-24)72-42-27(21-53)70-43(41(64)38(42)61)67-22-28-35(58)37(60)40(63)45(71-28)73-46(65)52-17-15-47(2,3)20-26(52)25-9-10-30-48(4)13-12-31(54)49(5,23-68-33(56)19-32(55)66-8)29(48)11-14-51(30,7)50(25,6)16-18-52/h9,24,26-31,34-45,53-54,57-64H,10-23H2,1-8H3/t24-,26?,27+,28+,29?,30?,31-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45-,48-,49-,50+,51+,52-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Begoniifolia (Plant) Rel Props:Source_db:cmaup_ingredients