[(2R,3S,4R,5S,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-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]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: 162982046
Connections displayed (default: 10).
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| Topological Polar Surface Area | 563.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 125.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2R,3S,4R,5S,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-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]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 | 0.2 |
| Molecular Formula | C88H138O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKDLBAKSZDUCFK-UDSZSCSCSA-N |
| Fcsp3 | 0.8522727272727273 |
| Logs | -3.549 |
| Rotatable Bond Count | 31.0 |
| Logd | 2.918 |
| Compound Name | [(2R,3S,4R,5S,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-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]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 | 1786.89 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1786.89 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1788.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.999517000000004 |
| Inchi | InChI=1S/C88H138O37/c1-15-83(10,108)25-17-19-40(3)71(105)110-38-50-58(97)68(120-72(106)41(4)20-18-26-84(11,109)16-2)70(124-76-64(103)60(99)66(42(5)116-76)121-75-65(104)67(48(92)37-113-75)122-73-61(100)54(93)45(89)34-111-73)79(118-50)125-80(107)88-31-29-81(6,7)33-44(88)43-21-22-52-85(12)27-24-53(82(8,9)51(85)23-28-87(52,14)86(43,13)30-32-88)119-77-63(102)59(98)57(96)49(117-77)39-115-78-69(56(95)47(91)36-114-78)123-74-62(101)55(94)46(90)35-112-74/h15-16,19-21,42,44-70,73-79,89-104,108-109H,1-2,17-18,22-39H2,3-14H3/b40-19+,41-20+/t42-,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-,73+,74+,75+,76+,77+,78+,79+,83+,84+,85+,86+,87+,88+/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@]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)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)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 | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients