(2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2Z,6E,10Z,14S)-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 101406573
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| Compound Synonyms | Compound NP-024135, AKOS040737279 |
|---|---|
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2Z,6E,10Z,14S)-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C44H74O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEXNWSIXBSIJSR-XOZHZZGWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 22.0 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2Z,6E,10Z,14S)-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.472 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 938.472 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 939.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.956441000000005 |
| Inchi | InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11,14,16-20H2,2-6H3/b21-12+,22-13-,25-15-/t23-,24-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+/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)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO)/C)/C)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients