[(4S)-4-[(1'S,2'S,3S,3aS,4S,4'S,7aR,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate
PubChem CID: 102106320
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(4S)-4-[(1'S,2'S,3S,3aS,4S,4'S,7aR,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C34H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPZMKWNKHQRDMW-SETNVNAPSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.063 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.766 |
| Compound Name | [(4S)-4-[(1'S,2'S,3S,3aS,4S,4'S,7aR,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.637045400000003 |
| Inchi | InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30?,33-,34-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4C([C@@]13C[C@@]45[C@@H]6[C@@H](CC(=C([C@H]6O)[C@@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients