[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate
PubChem CID: 44575532
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| Compound Synonyms | CHEMBL499495 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C35H45NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWABDRFXVONEBY-OZFWOMEOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.523 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.899 |
| Compound Name | [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 623.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 623.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 623.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.917173266666667 |
| Inchi | InChI=1S/C35H45NO9/c1-9-20(3)13-14-34(8)22(5)16-29(44-31(40)25-12-11-15-36-19-25)35-27(32(41-23(6)37)45-33(35)42-24(7)38)17-26(18-28(34)35)43-30(39)21(4)10-2/h9,11-12,15,17,19,21-22,26,28-29,32-33H,1,3,10,13-14,16,18H2,2,4-8H3/t21?,22-,26+,28+,29+,32+,33-,34-,35-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)C)(C)CCC(=C)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients