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

C48H52F2N4O10 — CID 167558279

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

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 167558279) has the molecular formula C48H52F2N4O10 and a molecular weight of 882.96 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• PubChem CID: 167558279
• Molecular Formula: C48H52F2N4O10
• Molecular Weight: 882.96 g/mol
• Exact Mass: 882.37
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• SMILES: C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C48H52F2N4O10/c1-25-15-17-45(4)34(19-25)35(49)22-33-32-23-37-48(44(61)62,46(32,5)24-36(55)47(33,45)50)64-43(63-37)30-11-9-28(10-12-30)20-29-7-6-8-31(21-29)53-42(60)27(3)52-41(59)26(2)51-38(56)16-18-54-39(57)13-14-40(54)58/h6-15,17,19,21,26-27,32-33,35-37,43,55H,1,16,18,20,22-24H2,2-5H3,(H,51,56)(H,52,59)(H,53,60)(H,61,62)/t26-,27-,32-,33-,35-,36-,37+,43+,45-,46-,47-,48-/m0/s1
• InChIKey: DHMMNSALFQLNJW-GSMRVJJHSA-N
• XLogP: 4.69
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	882.96
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 167558279) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-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,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is DHMMNSALFQLNJW-GSMRVJJHSA-N. The full InChI is InChI=1S/C48H52F2N4O10/c1-25-15-17-45(4)34(19-25)35(49)22-33-32-23-37-48(44(61)62,46(32,5)24-36(55)47(33,45)50)64-43(63-37)30-11-9-28(10-12-30)20-29-7-6-8-31(21-29)53-42(60)27(3)52-41(59)26(2)51-38(56)16-18-54-39(57)13-14-40(54)58/h6-15,17,19,21,26-27,32-33,35-37,43,55H,1,16,18,20,22-24H2,2-5H3,(H,51,56)(H,52,59)(H,53,60)(H,61,62)/t26-,27-,32-,33-,35-,36-,37+,43+,45-,46-,47-,48-/m0/s1.

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

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 882.96 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 167558279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).