[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 145964059
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| Compound Synonyms | CHEMBL4209861 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-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 | 1.1 |
| Molecular Formula | C45H55NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVOTWQBNYCQNBP-QZRNKZDQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.192 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.099 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-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 | 849.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 849.357 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 849.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.016521170491806 |
| Inchi | InChI=1S/C45H55NO15/c1-22(24(3)47)39(53)46-33(27-15-11-9-12-16-27)34(51)41(55)59-29-20-45(56)38(60-40(54)28-17-13-10-14-18-28)36-43(8,30(50)19-31-44(36,21-57-31)61-26(5)49)37(52)35(58-25(4)48)32(23(29)2)42(45,6)7/h9-18,22,24,29-31,33-36,38,47,50-51,56H,19-21H2,1-8H3,(H,46,53)/t22?,24?,29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/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@@H]([C@H](C5=CC=CC=C5)NC(=O)C(C)C(C)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 Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients