[(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C57H77N9O24S2 — CID 163739444

About [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 163739444) has the molecular formula C57H77N9O24S2 and a molecular weight of 1336.42 g/mol. Its IUPAC name is [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 163739444
• Molecular Formula: C57H77N9O24S2
• Molecular Weight: 1336.42 g/mol
• Exact Mass: 1335.45
• IUPAC Name: [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OS(=O)(=O)Oc5cc(C(=O)CC(C)C)ccc5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)ccc34)S(=O)C[C@@H](NC(=O)CCC1=O)C(=O)N[C@H](CC(N)=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
• InChI: InChI=1S/C57H77N9O24S2/c1-6-25(4)46-37(70)10-12-44(74)60-35-23-91(84)55-31(30-9-8-29(16-32(30)63-55)89-92(85,86)90-41-14-27(38(71)13-24(2)3)7-11-40(41)87-57-50(78)49(77)48(76)42(22-68)88-57)17-33(51(79)59-19-45(75)64-46)61-54(82)47(26(5)39(72)21-67)65-53(81)36-15-28(69)20-66(36)56(83)34(18-43(58)73)62-52(35)80/h7-9,11,14,16,24-26,28,33-36,39,42,46-50,57,63,67-69,72,76-78H,6,10,12-13,15,17-23H2,1-5H3,(H2,58,73)(H,59,79)(H,60,74)(H,61,82)(H,62,80)(H,64,75)(H,65,81)/t25-,26-,28+,33-,34-,35-,36-,39-,42-,46-,47-,48+,49+,50-,57-,91?/m1/s1
• InChIKey: ZXCJVGCCJLGSGP-MEQKWLIXSA-N
• XLogP: -5.28
• TPSA: 517.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.42
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 163739444) is [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OS(=O)(=O)Oc5cc(C(=O)CC(C)C)ccc5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)ccc34)S(=O)C[C@@H](NC(=O)CCC1=O)C(=O)N[C@H](CC(N)=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.

What is the InChIKey of [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is ZXCJVGCCJLGSGP-MEQKWLIXSA-N. The full InChI is InChI=1S/C57H77N9O24S2/c1-6-25(4)46-37(70)10-12-44(74)60-35-23-91(84)55-31(30-9-8-29(16-32(30)63-55)89-92(85,86)90-41-14-27(38(71)13-24(2)3)7-11-40(41)87-57-50(78)49(77)48(76)42(22-68)88-57)17-33(51(79)59-19-45(75)64-46)61-54(82)47(26(5)39(72)21-67)65-53(81)36-15-28(69)20-66(36)56(83)34(18-43(58)73)62-52(35)80/h7-9,11,14,16,24-26,28,33-36,39,42,46-50,57,63,67-69,72,76-78H,6,10,12-13,15,17-23H2,1-5H3,(H2,58,73)(H,59,79)(H,60,74)(H,61,82)(H,62,80)(H,64,75)(H,65,81)/t25-,26-,28+,33-,34-,35-,36-,39-,42-,46-,47-,48+,49+,50-,57-,91?/m1/s1.

What are the key properties of [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1336.42 g/mol, XLogP of -5.28, 17 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,8S,10R,13R,16R,34R)-4-(2-amino-2-oxoethyl)-34-[(2R)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] [5-(3-methylbutanoyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 163739444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).