[(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
PubChem CID: 162844826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 428.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C60H96O29S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHKUFLHMYURPLP-YAOVFDRDSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.441 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.888 |
| Compound Name | [(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1312.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1312.58 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1313.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.335889200000006 |
| Inchi | InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75)/t26-,28-,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+,57-,58+,59+,60+/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]2O[C@H]3CC[C@]4([C@H]5CC[C@]67[C@H]([C@@H](C[C@@]6(C5=CC[C@H]4C3(C)C)C)OC(=O)C)[C@@](OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)OC)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients