(1R,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,19-triol
PubChem CID: 162961018
Connections displayed (default: 10).
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| Topological Polar Surface Area | 427.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C50H84O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTDJYTQSGCLLCN-PMBRMPOWSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.267 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.06 |
| Compound Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1100.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1100.53 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1101.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.807915200000006 |
| Inchi | InChI=1S/C50H84O26/c1-18(16-68-43-36(61)33(58)32(57)28(13-51)70-43)5-8-49(66)19(2)31-27(75-49)10-22-20-9-24(55)23-11-26(25(56)12-48(23,4)21(20)6-7-47(22,31)3)69-44-37(62)34(59)40(29(14-52)71-44)73-45-38(63)35(60)41(30(15-53)72-45)74-46-39(64)42(65)50(67,17-54)76-46/h18-46,51-67H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45+,46-,47+,48-,49-,50-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(C[C@H]([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[C@H]8[C@H]([C@@H]([C@](O8)(CO)O)O)O)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients