[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15-pentamethyl-21-methylidene-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl]oxy]oxan-4-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 10629660
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 262.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15-pentamethyl-21-methylidene-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl]oxy]oxan-4-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C48H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYWXZPBBKGMADN-ZRSIXBBYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.602 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.625 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15-pentamethyl-21-methylidene-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl]oxy]oxan-4-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 936.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 936.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 937.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.786733200000005 |
| Inchi | InChI=1S/C48H72O18/c1-20-9-14-47-16-15-46(8)45(7)13-10-25-43(4,5)27(11-12-44(25,6)37(45)36-38(63-36)48(46,26(47)17-20)66-42(47)57)62-39-33(56)34(23(50)18-59-39)64-41-35(31(54)29(52)24(61-41)19-58-22(3)49)65-40-32(55)30(53)28(51)21(2)60-40/h21,23-41,50-56H,1,9-19H2,2-8H3/t21-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,36-,37+,38-,39-,40-,41-,44-,45+,46-,47-,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5[C@H]7[C@H](O7)[C@@]89[C@]6(CC[C@@]1([C@H]8CC(=C)CC1)C(=O)O9)C)C)C)O)COC(=O)C)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients