[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 15834626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C42H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCMFQOURUNCGES-MDTMAPCPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.3 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.6 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.317919145454547 |
| Inchi | InChI=1S/C42H48O13/c1-22-30(50-24(3)43)20-32(52-26(5)45)41(9)34(22)36(55-39(48)29-18-14-11-15-19-29)42(40(7,8)49)21-31(51-25(4)44)23(2)33(42)35(37(41)53-27(6)46)54-38(47)28-16-12-10-13-17-28/h10-19,30-32,34-37,49H,1,20-21H2,2-9H3/t30-,31-,32-,34-,35+,36-,37-,41+,42-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients