(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 14610548
Connections displayed (default: 10).
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| Topological Polar Surface Area | 416.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C50H84O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKJRMUURRHAKDT-VYLSVUCZSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.053 |
| Rotatable Bond Count | 25.0 |
| Logd | 3.641 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-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 | 26.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.234515200000005 |
| Inchi | InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11+,23-15+,24-14-/t25-,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+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C)/C)/C)CO)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients