(2S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,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]-2-(carboxymethoxy)acetic acid
PubChem CID: 101129998
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,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]-2-(carboxymethoxy)acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDBQAHJAKLTDEC-UBBKOKMRSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.871 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.393 |
| Compound Name | (2S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,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]-2-(carboxymethoxy)acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.231422600000003 |
| Inchi | InChI=1S/C40H62O13/c1-35(2)14-16-40(34(49)53-32-30(46)29(45)28(44)23(19-41)51-32)17-15-38(6)21(22(40)18-35)8-9-25-37(5)12-11-26(52-33(31(47)48)50-20-27(42)43)36(3,4)24(37)10-13-39(25,38)7/h8,22-26,28-30,32-33,41,44-46H,9-20H2,1-7H3,(H,42,43)(H,47,48)/t22-,23+,24-,25+,26-,28+,29-,30+,32-,33-,37-,38+,39+,40-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@@H](C(=O)O)OCC(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients