[(2S,3R,4S,5S,6S)-3-acetyloxy-2-[[(10R,15S,16R)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,6,10,15,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
PubChem CID: 194535
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| Compound Synonyms | OZ29341 |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5S,6S)-3-acetyloxy-2-[[(10R,15S,16R)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,6,10,15,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C51H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AICJONNKRALLJR-XEHDLNSESA-N |
| Fcsp3 | 0.9215686274509804 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(2S,3R,4S,5S,6S)-3-acetyloxy-2-[[(10R,15S,16R)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,6,10,15,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 980.534 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 980.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 981.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.528334600000002 |
| Inchi | InChI=1S/C51H80O18/c1-23(2)18-28-19-48(10,69-45-42(65-27(6)53)41(64-26(5)52)36(55)25(4)63-45)49(11)33-15-12-29-30(50(33)21-51(49,68-28)61-22-50)13-14-32-46(7,8)34(16-17-47(29,32)9)67-43-39(58)37(56)31(20-60-43)66-44-40(59)38(57)35(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28?,29?,30?,31-,32?,33?,34?,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,47+,48+,49-,50?,51?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3CC[C@@]4(C5CCC6[C@]7([C@](CC(OC78CC6(C5CCC4C3(C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients