14-Deacetyl-14-isobutyrylnudicauline
AlkaPlorer ID: AK000011
Synonym: None
IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Structure
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI: InChI=1S/C40H54N2O11/c1-8-41-18-37(19-52-35(46)22-11-9-10-12-25(22)42-28(43)15-21(4)33(42)44)14-13-27(50-6)39-24-16-23-26(49-5)17-38(47,29(24)30(23)53-34(45)20(2)3)40(48,36(39)41)32(51-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,47-48H,8,13-19H2,1-7H3/t21-,23+,24+,26-,27-,29+,30-,31+,32-,36?,37-,38+,39-,40+/m0/s1
InChIKey: XHBNFOLVAHXXMZ-AJVMQKFISA-N
Source
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Properties Information
Molecule Weight: 738.8750000000001
TPSA？: 161.37
MolLogP？: 2.587900000000001
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 8
Activities Information
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