[(1S,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 11802016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEAAWQZVSISBFI-VISCPQJMSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -4.911 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.897 |
| Compound Name | [(1S,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.098774866666668 |
| Inchi | InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34-,35-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]4[C@@]2(CO[C@]1(C4)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients