4-O-methyl 8a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
PubChem CID: 23259300
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 4-O-methyl 8a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C37H58O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVIMGJNXHLZBTF-DULWLVQZSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -3.741 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.63 |
| Compound Name | 4-O-methyl 8a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.393 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4720258000000035 |
| Inchi | InChI=1S/C37H58O12/c1-18-10-13-37(31(45)49-29-26(42)25(41)24(40)21(17-38)48-29)15-14-33(3)19(27(37)36(18,6)46)8-9-22-32(2)16-20(39)28(43)35(5,30(44)47-7)23(32)11-12-34(22,33)4/h8,18,20-29,38-43,46H,9-17H2,1-7H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,32-,33-,34-,35-,36-,37+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)OC)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients