[(1S,1'R,3'S,5R,6S,9S)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
PubChem CID: 102041673
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,1'R,3'S,5R,6S,9S)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWCMFGSMZWWYAM-LZKAJEKNSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.222 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.886 |
| Compound Name | [(1S,1'R,3'S,5R,6S,9S)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.009532400000001 |
| Inchi | InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20?,21-,22+,23-,24?,27+,28+/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@]2(COC(=O)[C@]34[C@H]2C(C[C@H](C3)C(=C)C4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients