(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 162921927
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C36H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGAWLVAPFMAAHS-ZSVIQIQKSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -2.743 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.335 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 676.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1568600000000036 |
| Inchi | InChI=1S/C36H52O12/c1-31(2)11-12-36(30(45)46)18(14-31)17-7-8-22-32(3)15-20(38)26(48-28-25(40)19(37)13-21(47-28)27(41)42)35(6,29(43)44)23(32)9-10-33(22,4)34(17,5)16-24(36)39/h7,13,18-20,22-26,28,37-40H,8-12,14-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18-,19-,20-,22+,23+,24+,25+,26-,28-,32+,33+,34+,35-,36+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients