[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11-tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
PubChem CID: 5321755
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11-tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C46H57NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSFNPGPZKAEJTK-GIVPQAIGSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.444 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.646 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-2,4,9,11-tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 847.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 847.378 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 847.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.495994770491804 |
| Inchi | InChI=1S/C46H57NO14/c1-25-33(59-36(52)21-32(47(9)10)30-17-13-11-14-18-30)23-46(54)41(58-28(4)50)39-44(8,34(56-26(2)48)22-35-45(39,24-55-35)61-29(5)51)40(57-27(3)49)38(37(25)43(46,6)7)60-42(53)31-19-15-12-16-20-31/h11-20,32-35,38-41,54H,21-24H2,1-10H3/t32?,33-,34-,35+,38+,39-,40+,41-,44+,45-,46+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients