7-Epi-Taxol
PubChem CID: 184492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-Epitaxol, 7-epi-Taxol, 105454-04-4, 7-Epipaclitaxel, 7-epi-Paclitaxel, Epitaxol, [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, DTXSID201318105, 7-Epipaclitaxel?, ((1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, MFCD07783713, VRA3UAZ8BL, CHEMBL503883, RCINICONZNJXQF-LYTKHFMESA-N, DTXCID701747894, HY-N0227, s9265, AKOS016007864, CCG-270531, IM22711, AC-30911, AS-56280, DA-70351, PD043993, CS-0008270, A11863, (2aR,4R,4aS,6R,9S,11S,12S,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate, 7-epi Paclitaxel, 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete benzenepropanoic acid derivative, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR- (2aalpha,4alpha,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))- |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 | 2.5 |
| Molecular Formula | C47H51NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCINICONZNJXQF-LYTKHFMESA-N |
| Fcsp3 | 0.4468085106382978 |
| Logs | -4.502 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.403 |
| Compound Name | 7-Epi-Taxol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 853.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 853.331 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 853.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.058530309677421 |
| Inchi | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/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)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients