(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-butanamido-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
AlkaPlorer ID: AK006492
Synonym: None
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-(butanoylamino)-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
Structure
SMILES: CCCC(O)=NC(C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChI: InChI=1S/C42H51NO13/c1-7-14-29(46)43-31(24-15-10-8-11-16-24)33(48)38(51)54-26-20-42(52)36(55-37(50)25-17-12-9-13-18-25)34-40(6,35(49)32(47)30(22(26)2)39(42,4)5)27(45)19-28-41(34,21-53-28)56-23(3)44/h8-13,15-18,26-28,31-34,36,45,47-48,52H,7,14,19-21H2,1-6H3,(H,43,46)/t26-,27-,28+,31?,32+,33+,34-,36-,40+,41-,42+/m0/s1
InChIKey: WIEAOVPVSUSLBQ-HGCJJMROSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus baccata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 777.864
TPSA？: 218.71
MolLogP？: 3.491500000000002
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|