[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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: 145973898
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4214771 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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 | 0.5 |
| Molecular Formula | C43H53NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZMJAUPMBZNIMB-HANIOFIXSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -3.553 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.899 |
| Compound Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-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 | 807.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 807.347 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 807.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.536321448275865 |
| Inchi | InChI=1S/C43H53NO14/c1-21(23(3)45)37(51)44-31(25-14-10-8-11-15-25)33(49)39(53)56-27-19-43(54)36(57-38(52)26-16-12-9-13-17-26)34-41(7,35(50)32(48)30(22(27)2)40(43,5)6)28(47)18-29-42(34,20-55-29)58-24(4)46/h8-17,21,23,27-29,31-34,36,45,47-49,54H,18-20H2,1-7H3,(H,44,51)/t21?,23?,27-,28+,29+,31-,32+,33+,34-,36-,41+,42-,43+/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)O |
| 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