2'-Acetyl-epi-taxol
AlkaPlorer ID: AK007292
Synonym: "(-)-2'-Acetyl-epi-taxol"
IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-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
Structure
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@@H](OC(=O)[C@H](OC(C)=O)[C@@H](N=C(O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C
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(7,34(54)23-35-48(40,25-60-35)65-29(4)53)41(55)38(61-27(2)51)36(26)46(49,5)6/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-/m1/s1
InChIKey: IHVCSECZNFZVKP-QXALKNGUSA-N
Reference
New Taxanes from the Needles of <i>Taxus canadensis</i>
PubChem CID: 163046750
LOTUS: LTS0029614
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus canadensis | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 895.955
TPSA？: 230.85
MolLogP？: 4.881300000000005
Number of H-Donors: 3
Number of H-Acceptors: 15
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|