8a-O-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
PubChem CID: 11968765
Connections displayed (default: 10).
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| Topological Polar Surface Area | 448.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 8a-O-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C59H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PASIPMWXPSWNQC-YEVDNZAPSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.733 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.291 |
| Compound Name | 8a-O-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1267.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.729806400000008 |
| Inchi | InChI=1S/C59H94O29/c1-24-41(84-46-40(72)42(28(64)20-79-46)85-50-44(73)57(76,21-61)23-81-50)37(69)39(71)47(82-24)86-43-34(66)27(63)19-80-49(43)88-52(75)58-14-13-53(2,3)15-26(58)25-9-10-31-54(4)16-29(77-7)45(87-48-38(70)36(68)35(67)30(18-60)83-48)59(22-62,51(74)78-8)32(54)11-12-55(31,5)56(25,6)17-33(58)65/h9,24,26-50,60-73,76H,10-23H2,1-8H3/t24-,26?,27-,28+,29?,30+,31?,32?,33?,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44-,45?,46-,47-,48-,49-,50-,54?,55?,56?,57?,58?,59?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H](C(CO1)(CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysosplenium Grayanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients