[(2R,3R,4R,5S)-5-[(2S,3R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 11968924
Connections displayed (default: 10).
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| Topological Polar Surface Area | 452.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(2R,3R,4R,5S)-5-[(2S,3R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | -1.6 |
| Molecular Formula | C63H102O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPEHVQUUWHNCEH-WUNZOKOISA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.098 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.038 |
| Compound Name | [(2R,3R,4R,5S)-5-[(2S,3R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 1322.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1322.65 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1323.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.053876000000008 |
| Inchi | InChI=1S/C63H102O29/c1-25-36(66)50(91-52-45(75)40(70)31(23-82-52)88-55-48(78)43(73)38(68)29(21-65)86-55)49(79)56(84-25)89-32-24-83-53(46(76)41(32)71)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)90-51-44(74)39(69)30(22-81-51)87-54-47(77)42(72)37(67)28(20-64)85-54/h9,25,27-56,64-79H,10-24H2,1-8H3/t25-,27?,28+,29+,30-,31+,32-,33?,34?,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50?,51-,52-,53+,54-,55+,56-,60-,61?,62+,63-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C([C@H]([C@@H](O1)O[C@H]2CO[C@@H]([C@@H]([C@H]2O)O)OC(=O)[C@]34CCC(CC3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6(C5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients