(1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C53H66F2N4O12S — CID 139443409

About (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

(1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 139443409) has the molecular formula C53H66F2N4O12S and a molecular weight of 1021.19 g/mol. Its IUPAC name is (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• PubChem CID: 139443409
• Molecular Formula: C53H66F2N4O12S
• Molecular Weight: 1021.19 g/mol
• Exact Mass: 1020.44
• IUPAC Name: (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• SMILES: CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)O)O3)cc2)c1
• InChI: InChI=1S/C53H66F2N4O12S/c1-7-8-10-28(2)72-40(26-44(63)64)47(67)56-20-18-43(62)57-29(3)45(65)58-30(4)46(66)59-34-12-9-11-32(22-34)21-31-13-15-33(16-14-31)48-70-42-25-36-37-24-39(54)38-23-35(60)17-19-50(38,5)52(37,55)41(61)27-51(36,6)53(42,71-48)49(68)69/h9,11-17,19,22-23,28-30,36-37,39-42,48,61H,7-8,10,18,20-21,24-27H2,1-6H3,(H,56,67)(H,57,62)(H,58,65)(H,59,66)(H,63,64)(H,68,69)/t28?,29-,30-,36?,37-,39-,40?,41-,42+,48+,50-,51-,52-,53-/m0/s1
• InChIKey: UAKKTWCIFNULLU-FWVFDCHFSA-N
• XLogP: 6.05
• TPSA: 246.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.19
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?

The IUPAC name of (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 139443409) is (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?

The canonical SMILES for (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)O)O3)cc2)c1.

What is the InChIKey of (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?

The InChIKey is UAKKTWCIFNULLU-FWVFDCHFSA-N. The full InChI is InChI=1S/C53H66F2N4O12S/c1-7-8-10-28(2)72-40(26-44(63)64)47(67)56-20-18-43(62)57-29(3)45(65)58-30(4)46(66)59-34-12-9-11-32(22-34)21-31-13-15-33(16-14-31)48-70-42-25-36-37-24-39(54)38-23-35(60)17-19-50(38,5)52(37,55)41(61)27-51(36,6)53(42,71-48)49(68)69/h9,11-17,19,22-23,28-30,36-37,39-42,48,61H,7-8,10,18,20-21,24-27H2,1-6H3,(H,56,67)(H,57,62)(H,58,65)(H,59,66)(H,63,64)(H,68,69)/t28?,29-,30-,36?,37-,39-,40?,41-,42+,48+,50-,51-,52-,53-/m0/s1.

What are the key properties of (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?

(1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 1021.19 g/mol, XLogP of 6.05, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-[(3-carboxy-2-hexan-2-ylsulfanylpropanoyl)amino]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 139443409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).