[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,9R)-9,16-dihydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162812726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 618.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 123.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,9R)-9,16-dihydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C84H140O39 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHUAYGDURUHVSG-SJEXBDAWSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.565 |
| Rotatable Bond Count | 35.0 |
| Logd | 1.14 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,9R)-9,16-dihydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1772.9 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1772.9 |
| Hydrogen Bond Acceptor Count | 39.0 |
| Molecular Weight | 1774.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.275131000000014 |
| Inchi | InChI=1S/C84H140O39/c1-38-64(120-72-60(101)55(96)48(34-112-72)118-76-67(105)83(108,36-87)37-113-76)57(98)62(103)73(114-38)121-66-63(104)65(119-69(106)46(116-71-59(100)53(94)45(91)32-110-71)20-16-12-11-15-19-40(88)18-14-10-9-13-17-27-85)39(2)115-75(66)123-77(107)84-26-25-78(3,4)28-42(84)41-21-22-50-79(5)29-43(89)68(80(6,35-86)49(79)23-24-81(50,7)82(41,8)30-51(84)92)122-74-61(102)56(97)54(95)47(117-74)33-111-70-58(99)52(93)44(90)31-109-70/h21,38-40,42-68,70-76,85-105,108H,9-20,22-37H2,1-8H3/t38-,39+,40+,42-,43-,44-,45+,46-,47+,48+,49+,50+,51+,52-,53-,54+,55-,56-,57-,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81+,82+,83+,84+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)C)OC(=O)[C@H](CCCCCC[C@@H](CCCCCCCO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients