[(1R,2R,3R,4R,7S,10R,11R,14S)-2,10-diacetyloxy-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44327128
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| Compound Synonyms | CHEMBL433401 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,4R,7S,10R,11R,14S)-2,10-diacetyloxy-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C33H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFWCKYWHUBGMKI-GMCBVFIXSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.983 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.146 |
| Compound Name | [(1R,2R,3R,4R,7S,10R,11R,14S)-2,10-diacetyloxy-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.523177682926829 |
| Inchi | InChI=1S/C33H40O8/c1-18-24(36)17-23-28(39-20(3)34)33-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-31(33,7)27(38)29(40-21(4)35)32(18,33)30(23,5)6/h8-14,18,23,25,27-29,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27+,28-,29+,31+,32-,33?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients