(4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid

C46H60FN3O12S — CID 167165047

About (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid

(4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid (PubChem CID 167165047) has the molecular formula C46H60FN3O12S and a molecular weight of 898.06 g/mol. Its IUPAC name is (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid
• PubChem CID: 167165047
• Molecular Formula: C46H60FN3O12S
• Molecular Weight: 898.06 g/mol
• Exact Mass: 897.39
• IUPAC Name: (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid
• SMILES: CCCSCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC1CCC(Oc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c(F)c2)CC1
• InChI: InChI=1S/C46H60FN3O12S/c1-4-17-63-24-39(56)48-22-38(55)50-34(13-14-40(57)58)42(59)49-26-6-8-28(9-7-26)60-29-10-12-31(33(47)19-29)43-61-37-20-32-30-11-5-25-18-27(52)15-16-44(25,2)41(30)35(53)21-45(32,3)46(37,62-43)36(54)23-51/h10,12,15-16,18-19,26,28,30,32,34-35,37,41,43,51,53H,4-9,11,13-14,17,20-24H2,1-3H3,(H,48,56)(H,49,59)(H,50,55)(H,57,58)/t26?,28?,30-,32-,34-,35-,37+,41+,43+,44-,45-,46+/m0/s1
• InChIKey: AZTSREIXBZUVDJ-SGBWLVJDSA-N
• XLogP: 3.84
• TPSA: 226.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.06
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid (CID 167165047) is (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid is CCCSCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC1CCC(Oc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c(F)c2)CC1.

What is the InChIKey of (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid?

The InChIKey is AZTSREIXBZUVDJ-SGBWLVJDSA-N. The full InChI is InChI=1S/C46H60FN3O12S/c1-4-17-63-24-39(56)48-22-38(55)50-34(13-14-40(57)58)42(59)49-26-6-8-28(9-7-26)60-29-10-12-31(33(47)19-29)43-61-37-20-32-30-11-5-25-18-27(52)15-16-44(25,2)41(30)35(53)21-45(32,3)46(37,62-43)36(54)23-51/h10,12,15-16,18-19,26,28,30,32,34-35,37,41,43,51,53H,4-9,11,13-14,17,20-24H2,1-3H3,(H,48,56)(H,49,59)(H,50,55)(H,57,58)/t26?,28?,30-,32-,34-,35-,37+,41+,43+,44-,45-,46+/m0/s1.

What are the key properties of (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid?

(4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 898.06 g/mol, XLogP of 3.84, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[4-[3-fluoro-4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]cyclohexyl]amino]-5-oxo-4-[[2-[(2-propylsulfanylacetyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 167165047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).