dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,3,8-triacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
PubChem CID: 162927418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,3,8-triacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C38H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUFZTEZEVVSJCL-IDQNOUIWSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -5.1 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.928 |
| Compound Name | dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,3,8-triacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 672.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.402607200000002 |
| Inchi | InChI=1S/C38H56O10/c1-21(39)46-26-19-34(6)27-13-12-24-25-18-33(4,5)16-17-38(25,32(43)45-11)29(47-22(2)40)20-36(24,8)35(27,7)15-14-28(34)37(9,31(42)44-10)30(26)48-23(3)41/h12,25-30H,13-20H2,1-11H3/t25-,26-,27+,28+,29+,30-,34+,35+,36+,37-,38+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)OC(=O)C)C)C)[C@]([C@H]1OC(=O)C)(C)C(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients