[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-(2,3-dihydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5315419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-(2,3-dihydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C40H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNCQAFYASAWAFL-VFVYJULOSA-N |
| Fcsp3 | 0.525 |
| Logs | -4.373 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.02 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-(2,3-dihydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 750.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.127367244444446 |
| Inchi | InChI=1S/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3/t25-,26-,27+,29?,30?,31+,32-,34-,38+,39-,40+/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C(C(C5=CC=CC=C5)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients