[(1'R,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
PubChem CID: 10211500
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C32H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHMSEMKTDAYSGW-PKPADJJUSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.392 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.044 |
| Compound Name | [(1'R,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.047584200000002 |
| Inchi | InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24-,26+,27+,28-,29-,31+,32?/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients