ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID: 6326117
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| Topological Polar Surface Area | 281.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C49H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATEVCLYTASTOGL-YGJNZASQSA-N |
| Fcsp3 | 0.9183673469387756 |
| Rotatable Bond Count | 11.0 |
| Compound Name | ethyl (2S,3S,4R,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 954.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 955.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.894399000000006 |
| Inchi | InChI=1S/C49H78O18/c1-9-61-39(59)38-37(65-40-34(56)30(52)25(51)22-62-40)33(55)36(58)42(66-38)64-29-13-14-46(6)27(45(29,4)5)12-15-48(8)28(46)11-10-23-24-20-44(2,3)16-18-49(24,19-17-47(23,48)7)43(60)67-41-35(57)32(54)31(53)26(21-50)63-41/h10,24-38,40-42,50-58H,9,11-22H2,1-8H3/t24?,25-,26-,27?,28?,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,40?,41+,42-,46+,47?,48-,49+/m1/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)OC8[C@@H]([C@H]([C@@H](CO8)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients