[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162832253
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| Topological Polar Surface Area | 642.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 136.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C94H148O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVBXWJCUZCNMLV-RSRSCKSESA-N |
| Fcsp3 | 0.8617021276595744 |
| Logs | -3.313 |
| Rotatable Bond Count | 34.0 |
| Logd | 2.049 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1949.95 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1948.94 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1950.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.332591200000007 |
| Inchi | InChI=1S/C94H148O42/c1-15-89(10,117)25-17-19-41(3)76(114)131-75-72(130-77(115)44(34-95)20-18-26-90(11,118)16-2)56(100)42(4)125-84(75)124-40-52-61(105)63(107)74(135-81-68(112)64(108)70(43(5)126-81)132-80-69(113)71(50(99)38-121-80)133-78-65(109)57(101)47(96)35-119-78)85(128-52)136-86(116)94-31-29-87(6,7)33-46(94)45-21-22-54-91(12)27-24-55(88(8,9)53(91)23-28-93(54,14)92(45,13)30-32-94)129-82-67(111)62(106)60(104)51(127-82)39-123-83-73(59(103)49(98)37-122-83)134-79-66(110)58(102)48(97)36-120-79/h15-16,19-21,42-43,46-75,78-85,95-113,117-118H,1-2,17-18,22-40H2,3-14H3/b41-19+,44-20+/t42-,43-,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-,74-,75-,78+,79+,80+,81+,82+,83+,84-,85+,89+,90+,91+,92+,93+,94+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)[C@]34CC[C@@]5(C(=CC[C@@H]6[C@]5(CC[C@H]7[C@]6(CC[C@@H](C7(C)C)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[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients