methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 44575722
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| Compound Synonyms | CHEMBL526002 |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C48H78O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAKHPDLODDSOTK-XWMBHQINSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 11.0 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-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 | 990.504 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 990.504 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 991.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.956612200000006 |
| Inchi | InChI=1S/C48H78O21/c1-43(2)15-20-19-9-10-24-45(5)13-12-25(44(3,4)23(45)11-14-46(24,6)47(19,7)36(59)38(61)48(20,18-51)37(60)35(43)58)66-42-33(68-41-30(56)28(54)26(52)21(16-49)64-41)31(57)32(34(69-42)39(62)63-8)67-40-29(55)27(53)22(17-50)65-40/h9,20-38,40-42,49-61H,10-18H2,1-8H3/t20-,21+,22-,23?,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38+,40-,41-,42+,45-,46+,47-,48+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients