[(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-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,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-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: 162826520
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 636.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 125.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | [(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-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,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -4.2 |
| Is Pains | False |
| Molecular Formula | C84H134O41 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEPZIZXGVQDNGR-INBOFBDNSA-N |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 27.0 |
| Compound Name | [(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-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,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-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 | 1798.84 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1798.84 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1799.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.5654210000000095 |
| Inchi | InChI=1S/C84H134O41/c1-12-80(8,108)19-13-14-33(2)68(106)109-31-42-53(96)56(99)66(124-75-67(123-73-60(103)54(97)51(94)41(26-85)116-73)61(104)63(34(3)115-75)120-71-62(105)64(40(89)30-112-71)121-69-57(100)48(91)37(86)27-110-69)76(118-42)125-77(107)84-23-22-78(4,5)24-36(84)35-15-16-45-81(9)20-18-47(79(6,7)44(81)17-21-82(45,10)83(35,11)25-46(84)90)119-72-59(102)55(98)52(95)43(117-72)32-114-74-65(50(93)39(88)29-113-74)122-70-58(101)49(92)38(87)28-111-70/h12,14-15,34,36-67,69-76,85-105,108H,1,13,16-32H2,2-11H3/b33-14+/t34-,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-/m1/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)/C)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 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients