2',7-Diacetyltaxol
PubChem CID: 44593344
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| Compound Synonyms | 2',7-Diacetyltaxol, CHEMBL443371, SCHEMBL20143821 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))C=O)O[C@H]C[C@@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))OC=O)C)))))C))OC=O)C))))))))OC=O)C |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H55NO16 |
| Scaffold Graph Node Bond Level | O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQUSBTYBTBXULJ-YUHJQDCISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4509803921568627 |
| Logs | -4.354 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.296 |
| Synonyms | 2',7-diacetyl taxol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, COC(C)=O, cC(=O)NC, cC(=O)OC |
| Compound Name | 2',7-Diacetyltaxol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 937.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 937.352 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 938.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.021332752941174 |
| Inchi | InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42,44,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,44-,49+,50-,51+/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)OC(=O)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all