[(1R,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-4-(2-oxopropyl)-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

C58H78N8O24S2 — CID 163739445

About [(1R,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-4-(2-oxopropyl)-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

[(1R,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-4-(2-oxopropyl)-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 163739445) has the molecular formula C58H78N8O24S2 and a molecular weight of 1335.43 g/mol. Its IUPAC name is [(1R,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-4-(2-oxopropyl)-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: [(1R,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-4-(2-oxopropyl)-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: 163739445
• Molecular Formula: C58H78N8O24S2
• Molecular Weight: 1335.43 g/mol
• Exact Mass: 1334.46
• IUPAC Name: [(1R,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-4-(2-oxopropyl)-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(C)=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/C58H78N8O24S2/c1-7-26(4)47-39(71)11-13-45(74)60-37-24-91(84)56-33(32-10-9-31(18-34(32)63-56)89-92(85,86)90-43-16-29(40(72)14-25(2)3)8-12-42(43)87-58-51(78)50(77)49(76)44(23-68)88-58)19-35(52(79)59-20-46(75)64-47)61-55(82)48(28(6)41(73)22-67)65-54(81)38-17-30(70)21-66(38)57(83)36(15-27(5)69)62-53(37)80/h8-10,12,16,18,25-26,28,30,35-38,41,44,47-51,58,63,67-68,70,73,76-78H,7,11,13-15,17,19-24H2,1-6H3,(H,59,79)(H,60,74)(H,61,82)(H,62,80)(H,64,75)(H,65,81)/t26-,28-,30+,35-,36-,37-,38-,41-,44+,47-,48-,49-,50-,51+,58+,91?/m0/s1
• InChIKey: FTRZVEMYGGPNTR-HFXXQTPTSA-N
• XLogP: -4.18
• TPSA: 491.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.43
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(1R,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-4-(2-oxopropyl)-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 [(1R,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-4-(2-oxopropyl)-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 163739445) is [(1R,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-4-(2-oxopropyl)-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 [(1R,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-4-(2-oxopropyl)-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 [(1R,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-4-(2-oxopropyl)-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(C)=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 [(1R,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-4-(2-oxopropyl)-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 FTRZVEMYGGPNTR-HFXXQTPTSA-N. The full InChI is InChI=1S/C58H78N8O24S2/c1-7-26(4)47-39(71)11-13-45(74)60-37-24-91(84)56-33(32-10-9-31(18-34(32)63-56)89-92(85,86)90-43-16-29(40(72)14-25(2)3)8-12-42(43)87-58-51(78)50(77)49(76)44(23-68)88-58)19-35(52(79)59-20-46(75)64-47)61-55(82)48(28(6)41(73)22-67)65-54(81)38-17-30(70)21-66(38)57(83)36(15-27(5)69)62-53(37)80/h8-10,12,16,18,25-26,28,30,35-38,41,44,47-51,58,63,67-68,70,73,76-78H,7,11,13-15,17,19-24H2,1-6H3,(H,59,79)(H,60,74)(H,61,82)(H,62,80)(H,64,75)(H,65,81)/t26-,28-,30+,35-,36-,37-,38-,41-,44+,47-,48-,49-,50-,51+,58+,91?/m0/s1.

What are the key properties of [(1R,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-4-(2-oxopropyl)-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?

[(1R,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-4-(2-oxopropyl)-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 1335.43 g/mol, XLogP of -4.18, 17 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,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-4-(2-oxopropyl)-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 163739445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).