[(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-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,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-4-carboxylate
PubChem CID: 163031349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 677.0 |
|---|---|
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 133.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 48.0 |
| 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-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,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-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C90H150O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIQHTOPXSXGSGN-TXQXHAHBSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.33 |
| Rotatable Bond Count | 37.0 |
| Logd | 1.184 |
| 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-4-hydroxy-5-[(2R,9S)-9-hydroxy-16-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxy-6-methyloxan-2-yl] (4R,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-4a,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-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1918.96 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1918.96 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1920.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 48.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.123111400000008 |
| Inchi | InChI=1S/C90H150O43/c1-39-54(97)59(102)65(108)77(123-39)117-28-18-14-10-11-15-19-42(93)20-16-12-13-17-21-49(126-78-63(106)56(99)48(96)33-119-78)75(114)129-70-41(3)125-82(71(68(70)111)131-80-67(110)61(104)69(40(2)124-80)130-79-64(107)58(101)51(35-121-79)128-83-72(112)89(115,37-92)38-122-83)133-74(113)45-30-84(4,5)29-44-43-22-23-53-85(6)31-46(94)73(86(7,36-91)52(85)24-25-88(53,9)87(43,8)26-27-90(44,45)116)132-81-66(109)60(103)57(100)50(127-81)34-120-76-62(105)55(98)47(95)32-118-76/h22,39-42,44-73,76-83,91-112,115-116H,10-21,23-38H2,1-9H3/t39-,40-,41+,42-,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-,69-,70-,71+,72-,73-,76-,77+,78-,79-,80-,81-,82-,83-,85-,86-,87+,88+,89+,90+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCCC[C@@H](CCCCCC[C@H](C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)OC(=O)[C@@H]6CC(C[C@@H]7[C@@]6(CC[C@@]8(C7=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)C)C)C)O)(C)C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O |
| Nring | 13.0 |
| 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