[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 15834620
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| Compound Synonyms | 173101-47-8, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-Acetoxy-9-(((2R,3S)-3-butyramido-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-Acetoxy-9-(((2R,3S)-3-butyramido-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl Benzoate, 10-Deacetyl-3'-debenzoyl-3'-butanoylpaclitaxe |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C42H51NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIEAOVPVSUSLBQ-QHPQOPOXSA-N |
| Fcsp3 | 0.5476190476190477 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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 | 777.336 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 777.336 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 777.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.314828228571431 |
| Inchi | InChI=1S/C42H51NO13/c1-7-14-29(46)43-31(24-15-10-8-11-16-24)33(48)38(51)54-26-20-42(52)36(55-37(50)25-17-12-9-13-18-25)34-40(6,35(49)32(47)30(22(26)2)39(42,4)5)27(45)19-28-41(34,21-53-28)56-23(3)44/h8-13,15-18,26-28,31-34,36,45,47-48,52H,7,14,19-21H2,1-6H3,(H,43,46)/t26-,27-,28+,31-,32+,33+,34-,36-,40+,41-,42+/m0/s1 |
| Smiles | CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients