methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 71574224
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| Compound Synonyms | CHEMBL2313346 |
|---|---|
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C53H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVMBKVOKOFYOMP-NJLDKKLGSA-N |
| Fcsp3 | 0.8301886792452831 |
| Logs | -3.679 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.773 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1022.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1022.55 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1023.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.151664000000002 |
| Inchi | InChI=1S/C53H82O19/c1-13-24(3)43(63)71-41-42(72-44(64)25(4)14-2)53(23-55)27(21-48(41,5)6)26-15-16-30-50(9)19-18-31(49(7,8)29(50)17-20-51(30,10)52(26,11)39(61)40(53)62)68-47-38(35(59)34(58)37(69-47)45(65)66-12)70-46-36(60)33(57)32(56)28(22-54)67-46/h13-15,27-42,46-47,54-62H,16-23H2,1-12H3/b24-13-,25-14-/t27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37-,38+,39-,40+,41-,42-,46-,47+,50-,51+,52-,53-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all