10-Deacetyltaxol 2',7-diacetate
PubChem CID: 44593345
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| Compound Synonyms | CHEMBL445692, 10-deacetyltaxol 2',7-diacetate |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1,12-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 | 3.1 |
| Molecular Formula | C49H53NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYGGBZFXLTZBPR-XOVTVWCYSA-N |
| Fcsp3 | 0.4489795918367347 |
| Logs | -4.446 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.207 |
| Compound Name | 10-Deacetyltaxol 2',7-diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 895.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 895.342 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 895.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.142744076923078 |
| Inchi | InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)38(54)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/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)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients