[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
PubChem CID: 15385065
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| Compound Synonyms | CHEMBL499106 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C33H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTDMMTFGWKAEPQ-SMRDCPINSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.811 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.031 |
| Compound Name | [(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.648293085714286 |
| Inchi | InChI=1S/C33H40O9/c1-17-24(37)16-23-26(39-19(3)34)33-18(2)25(42-29(38)22-12-10-9-11-13-22)14-15-31(33,8)27(40-20(4)35)28(41-21(5)36)32(17,33)30(23,6)7/h9-13,17,23,25-28H,2,14-16H2,1,3-8H3/t17-,23+,25+,26-,27+,28+,31+,32-,33-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients