(2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 5315178
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| Topological Polar Surface Area | 421.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C59H94O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFXVRHSJEROLQU-QZXKJPFOSA-N |
| Fcsp3 | 0.8983050847457628 |
| Logs | -2.55 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.558 |
| Compound Name | (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1218.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1218.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1219.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.555025000000008 |
| Inchi | InChI=1S/C59H94O26/c1-11-23(2)49(76)77-22-59-26(18-54(4,5)46(72)47(59)73)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)62)81-53-45(85-51-39(69)37(67)34(64)27(20-60)79-51)43(40(70)44(84-53)48(74)75)83-52-41(71)42(35(65)28(21-61)80-52)82-50-38(68)36(66)33(63)24(3)78-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t24?,26?,27?,28-,29+,30-,31-,32?,33+,34-,35+,36?,37?,38?,39-,40?,41?,42+,43+,44+,45?,46?,47+,50?,51+,52?,53?,56?,57?,58-,59?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OCC12[C@@H](C[C@@]3(C(=CC[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)OC6C([C@H](C([C@H](O6)C(=O)O)O)OC7C([C@H]([C@H]([C@H](O7)CO)O)OC8C(C([C@H](C(O8)C)O)O)O)O)O[C@H]9[C@@H](C([C@@H](C(O9)CO)O)O)O)C)C)C1CC(C([C@@H]2O)O)(C)C)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients