(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
PubChem CID: 23651382
Connections displayed (default: 10).
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| Topological Polar Surface Area | 641.0 |
|---|---|
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 109.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 48.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -9.3 |
| Molecular Formula | C69H114O40 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMELCEOSYUMBLA-UDBSLEAFSA-N |
| Fcsp3 | 0.9855072463768116 |
| Logs | -2.173 |
| Rotatable Bond Count | 24.0 |
| Logd | -1.2 |
| Compound Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1582.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1582.69 |
| Hydrogen Bond Acceptor Count | 40.0 |
| Molecular Weight | 1583.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 48.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.234412200000015 |
| Inchi | InChI=1S/C69H114O40/c1-21(20-95-60-49(88)45(84)40(79)31(14-70)98-60)6-9-69(94)22(2)38-30(109-69)12-27-25-11-29(76)28-10-24(7-8-67(28,4)26(25)13-37(77)68(27,38)5)97-62-52(91)47(86)56(36(19-75)102-62)105-66-59(108-65-54(93)57(42(81)33(16-72)100-65)106-63-51(90)46(85)41(80)32(15-71)99-63)58(43(82)34(17-73)101-66)107-64-53(92)48(87)55(35(18-74)103-64)104-61-50(89)44(83)39(78)23(3)96-61/h21-36,38-66,70-76,78-94H,6-20H2,1-5H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,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-,68-,69-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Platanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients