7-Epi-10-deacetyltaxol
PubChem CID: 14355298
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| Compound Synonyms | 7-Epi-10-deacetyltaxol, 78454-17-8, 7-Epi 10-Desacetyl Paclitaxel, 10-DEACETYL-7-EPIPACLITAXEL, 111149-94-1, PF8TD9Q8G5, 10-O-Deacetyl-7-epi-paclitaxel, DTXSID90559294, [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-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, 10-Deacetyl-7-epitaxol, 10-Deacetyl-7-epi-taxol, 2'-epi-3'-epi-10-Deacetyltaxol, (1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(ACETYLOXY)-1,9,12-TRIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0(3),(1)?.0?,?]HEPTADEC-13-EN-2-YL BENZOATE, UNII-PF8TD9Q8G5, CHEMBL500852, 7-Epi 10-desacetyl paclitaxel?, DTXCID60510074, HY-77572R, AKOS037515411, CS-1143, IE22703, 4-(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7alpha,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate, AC-34302, DA-60564, HY-77572, MS-31505, PD054526, 7-Epi 10-desacetyl paclitaxel (Standard), PACLITAXEL IMPURITY H [EP IMPURITY], 10-Deacetyl-7-epi-taxol, 10-Deacetyl-7-epitaxol, 10-Desacetyl-7-epipaclitaxel, Paclitaxel related compound B, BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (2AR,4R,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4) |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-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 | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C45H49NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYLVGQKNNUHXIP-DIYBZAJCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.604 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.092 |
| Compound Name | 7-Epi-10-deacetyltaxol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.32 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 811.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.581724911864409 |
| Inchi | InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all