[(3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-7,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5316328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-7,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZGBZZQICXWUTP-GODRMHBCSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.792 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.222 |
| Compound Name | [(3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-7,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 566.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.27107688292683 |
| Inchi | InChI=1S/C33H42O8/c1-18-24-15-23-16-25(39-20(3)34)19(2)29(32(23,5)6)30(40-21(4)35)31(38)33(24,7)27(36)17-26(18)41-28(37)14-13-22-11-9-8-10-12-22/h8-14,23-27,30-31,36,38H,1,15-17H2,2-7H3/b14-13+/t23?,24-,25+,26+,27+,30-,31+,33+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients