[(2R,3S,4R,5R,6S)-3-[(2R,3S,4R,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-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,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-5-hydroxy-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: 162826483
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| Topological Polar Surface Area | 656.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 126.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4R,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-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,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-5-hydroxy-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 | -5.5 |
| Molecular Formula | C84H134O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFLKYKNVPJFJBF-WNJFKHSASA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.542 |
| Rotatable Bond Count | 28.0 |
| Logd | 0.514 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-[(2R,3S,4R,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-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,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-5-hydroxy-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 | 1814.83 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1814.83 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1815.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.81111480000001 |
| Inchi | InChI=1S/C84H134O42/c1-11-80(7,109)18-12-13-34(25-85)68(107)110-31-42-53(97)56(100)66(125-75-67(124-73-60(104)54(98)51(95)41(26-86)117-73)61(105)63(33(2)116-75)121-71-62(106)64(40(90)30-113-71)122-69-57(101)48(92)37(87)27-111-69)76(119-42)126-77(108)84-22-21-78(3,4)23-36(84)35-14-15-45-81(8)19-17-47(79(5,6)44(81)16-20-82(45,9)83(35,10)24-46(84)91)120-72-59(103)55(99)52(96)43(118-72)32-115-74-65(50(94)39(89)29-114-74)123-70-58(102)49(93)38(88)28-112-70/h11,13-14,33,36-67,69-76,85-106,109H,1,12,15-32H2,2-10H3/b34-13+/t33-,36-,37-,38-,39-,40-,41-,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-,69+,70+,71+,72+,73+,74+,75+,76+,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@@]7(CC[C@@H](C([C@@H]7CC[C@@]6([C@@]5(C[C@@H]4O)C)C)(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)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)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 |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients