(2E,4R,5S,6S)-6-[(2S,7S,8R,9R,12R,14R,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-[(E)-2-phenylethenyl]pentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-1(18),10-dien-14-yl]-5-[(ethylammonio)methyl]-4-hydroxy-2-methylhept-2-enoate
AlkaPlorer ID: AK075188
Synonym: None
IUPAC Name: (4R,5S,6S)-6-[(2S,7R,8R,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-5-(ethylaminomethyl)-4-hydroxy-2-methylhept-2-enoic acid
Structure
SMILES: CCNC[C@H]([C@@H](C)[C@@H]1C[C@]2(O)C=C[C@@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@H]3C=CC1=CC=CC=C1)[C@H](O)C=C(C)C(=O)O
InChI: InChI=1S/C43H57NO7/c1-9-44-24-28(31(45)21-25(2)37(48)49)26(3)30-22-42(50)19-20-43(51)29(16-15-27-13-11-10-12-14-27)35-38(4,5)33(47)17-18-39(35,6)34-32(46)23-40(30,7)41(42,8)36(34)43/h10-16,19-21,26,28-31,35,44-45,50-51H,9,17-18,22-24H2,1-8H3,(H,48,49)/t26-,28-,29-,30+,31-,35+,39-,40-,41+,42-,43+/m1/s1
InChIKey: BDSJAVPDIVYVBV-RRHYWUNJSA-N
Reference
Bioactive Pyridine-<i>N</i>-oxide Disulfides from <i>Allium stipitatum</i>
PubChem CID: 163101627
Source
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Properties Information
Molecule Weight: 699.9290000000005
TPSA？: 144.16
MolLogP？: 5.928700000000007
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 6
Activities Information
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