[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 9985963
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| Compound Synonyms | CHEMBL326272 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C34H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMHSIKOTSLNLTD-VCSCPGBLSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.734 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.775 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-(phenylmethoxymethoxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.30460121395349 |
| Inchi | InChI=1S/C34H44O9/c1-19-26(38)16-25-30(41-21(3)35)29-20(2)27(40-18-39-17-24-12-10-9-11-13-24)14-15-34(29,8)32(43-23(5)37)31(42-22(4)36)28(19)33(25,6)7/h9-13,25,27,29-32H,2,14-18H2,1,3-8H3/t25-,27-,29-,30+,31+,32-,34+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OCOCC4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients