[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aS,12aR)-1-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate
PubChem CID: 11968691
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| Topological Polar Surface Area | 413.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aS,12aR)-1-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C58H94O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSCHJOUKZXLQFR-XDLKDNHRSA-N |
| Fcsp3 | 0.9482758620689656 |
| Logs | -3.35 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.643 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aS,12aR)-1-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1207.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.472256800000006 |
| Inchi | InChI=1S/C58H94O26/c1-22-13-16-58(53(73)84-52-45(40(69)36(65)30(20-60)79-52)82-48-41(70)37(66)33(62)23(2)76-48)18-17-55(6)25-11-12-31-54(4,5)32(14-15-56(31,7)26(25)9-10-27(55)47(58)57(22,8)74)80-51-46(83-49-42(71)38(67)34(63)24(3)77-49)44(28(61)21-75-51)81-50-43(72)39(68)35(64)29(19-59)78-50/h10,22-26,28-52,59-72,74H,9,11-21H2,1-8H3/t22-,23+,24+,25?,26?,28+,29-,30-,31?,32?,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47?,48+,49+,50+,51+,52+,55+,56-,57-,58+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]3(C4CCC5[C@@](C4CC=C3C2[C@]1(C)O)(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients