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name Structure Reference Source Properties Activities Metabolism

2-[34-(butan-2-yl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27??-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0?,¹?.0¹?,²?.0¹?,²?]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

AlkaPlorer ID: AK497863

Synonym: None

IUPAC Name: 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@@H]2CC3=C(NC4=CC=CC=C34)[S+]([O-])C[C@@H](N=C(O)CN=C1O)C(O)=N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(O)=N[C@@H]([C@@H](C)[C@@H](O)CO)C(O)=N2

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InChI: InChI=1S/C39H53N9O14S/c1-4-17(2)31-36(59)41-12-28(52)42-25-16-63(62)38-21(20-7-5-6-8-22(20)45-38)10-23(33(56)40-13-29(53)46-31)43-37(60)32(18(3)27(51)15-49)47-35(58)26-9-19(50)14-48(26)39(61)24(11-30(54)55)44-34(25)57/h5-8,17-19,23-27,31-32,45,49-51H,4,9-16H2,1-3H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t17-,18-,19+,23-,24-,25+,26-,27-,31-,32-,63?/m0/s1

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InChIKey: QCZXQEYEVLCQHL-OEPUBGLGSA-N

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Properties Information

Molecule Weight: 903.969

TPSA？: 385.28000000000014

MolLogP？: 0.8556000000000061

Number of H-Donors: 12

Number of H-Acceptors: 13

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information