[(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(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-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (2E,4R,6E,10Z,14S)-4-hydroxy-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-tetraenoate
PubChem CID: 101417391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 542.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 110.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(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-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (2E,4R,6E,10Z,14S)-4-hydroxy-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-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C76H124O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVICCZDYLXXFEY-IKQRWIGMSA-N |
| Fcsp3 | 0.7763157894736842 |
| Logs | -2.947 |
| Rotatable Bond Count | 41.0 |
| Logd | 0.259 |
| Compound Name | [(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(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-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (2E,4R,6E,10Z,14S)-4-hydroxy-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-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1580.8 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1580.8 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1581.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -6.708022800000004 |
| Inchi | InChI=1S/C76H124O34/c1-12-75(10,109-73-62(94)57(89)53(85)47(33-79)103-73)28-18-26-44(31-77)25-16-22-39(5)29-45(81)30-41(7)68(97)106-66-51(83)43(9)101-72(64(66)96)107-65-49(36-99-69-60(92)55(87)50(82)42(8)100-69)105-70(63(95)59(65)91)98-35-40(6)23-15-21-37(3)19-14-20-38(4)24-17-27-76(11,13-2)110-74-67(58(90)54(86)48(34-80)104-74)108-71-61(93)56(88)52(84)46(32-78)102-71/h12-13,19,22-24,26,30,42-43,45-67,69-74,77-96H,1-2,14-18,20-21,25,27-29,31-36H2,3-11H3/b37-19+,38-24+,39-22+,40-23-,41-30+,44-26-/t42-,43-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71-,72-,73-,74-,75+,76+/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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/C)/C)/C)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)/C(=C/[C@@H](C/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)/CO)/C)O)/C)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients