[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-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: 162982821
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-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 | 3.2 |
| Molecular Formula | C33H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHWJAUUEBKMEPY-XWHQTPSJSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.115 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.749 |
| Compound Name | [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-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 | 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 | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.008693085714287 |
| Inchi | InChI=1S/C33H40O9/c1-17-23(36)15-22-28(40-19(3)34)33-18(2)24(42-26(38)14-13-21-11-9-8-10-12-21)16-25(37)31(33,7)27(39)29(41-20(4)35)32(17,33)30(22,5)6/h8-14,17,22,24-25,27-29,37,39H,2,15-16H2,1,3-7H3/b14-13+/t17-,22+,24+,25+,27+,28-,29+,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([C@H](C[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)O)C)O)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients