1-O-[[(1R,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 3-O-[[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl] propanedioate
PubChem CID: 102061524
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 1-O-[[(1R,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 3-O-[[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C43H66O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOFFFAZTRYKRGI-VGCZQGIHSA-N |
| Fcsp3 | 0.813953488372093 |
| Logs | -7.026 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.293 |
| Compound Name | 1-O-[[(1R,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 3-O-[[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.491 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 663.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.3528752 |
| Inchi | InChI=1S/C43H66O5/c1-9-37(3)22-17-32-30(26-37)13-15-33-39(5,18-11-20-41(32,33)7)28-47-35(44)25-36(45)48-29-40(6)19-12-21-42(8)34(40)16-14-31-27-38(4,10-2)23-24-43(31,42)46/h9-10,17,30-31,33-34,46H,1-2,11-16,18-29H2,3-8H3/t30-,31-,33-,34-,37-,38+,39+,40+,41+,42-,43-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@@H](C1)CC[C@H]3[C@]2(CCC[C@@]3(C)COC(=O)CC(=O)OC[C@@]4(CCC[C@@]5([C@@H]4CC[C@H]6C5=CC[C@@](C6)(C)C=C)C)C)C)O)C=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients