[5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium

C49H72FNO10PS+ — CID 59445540

About [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium

[5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium (PubChem CID 59445540) has the molecular formula C49H72FNO10PS+ and a molecular weight of 917.15 g/mol. Its IUPAC name is [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium.

Molecular Properties

• Compound Name: [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium
• PubChem CID: 59445540
• Molecular Formula: C49H72FNO10PS+
• Molecular Weight: 917.15 g/mol
• Exact Mass: 916.46
• IUPAC Name: [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium
• SMILES: C[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CN(C(=O)OC(C)(C)C)C(C)(C)C)ccc1OP(C)(C)=O
• InChI: InChI=1S/C49H72FNO10PS/c1-44(2,3)51(43(56)60-45(4,5)6)27-37(53)31-17-20-38(61-62(9,10)57)32(23-31)28-63(11)29-40(55)49-41(58-42(59-49)30-15-13-12-14-16-30)25-36-35-19-18-33-24-34(52)21-22-46(33,7)48(35,50)39(54)26-47(36,49)8/h17,20-24,30,35-37,39,41-42,53-54H,12-16,18-19,25-29H2,1-11H3/q+1/t35-,36-,37?,39-,41+,42+,46-,47-,48-,49+,63?/m0/s1
• InChIKey: FVSVGRMXZLNJRB-ABYYUZLASA-N
• XLogP: 9.03
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.15
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium?

The IUPAC name of [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium (CID 59445540) is [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium.

What is the SMILES notation for [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium?

The canonical SMILES for [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium is C[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CN(C(=O)OC(C)(C)C)C(C)(C)C)ccc1OP(C)(C)=O.

What is the InChIKey of [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium?

The InChIKey is FVSVGRMXZLNJRB-ABYYUZLASA-N. The full InChI is InChI=1S/C49H72FNO10PS/c1-44(2,3)51(43(56)60-45(4,5)6)27-37(53)31-17-20-38(61-62(9,10)57)32(23-31)28-63(11)29-40(55)49-41(58-42(59-49)30-15-13-12-14-16-30)25-36-35-19-18-33-24-34(52)21-22-46(33,7)48(35,50)39(54)26-47(36,49)8/h17,20-24,30,35-37,39,41-42,53-54H,12-16,18-19,25-29H2,1-11H3/q+1/t35-,36-,37?,39-,41+,42+,46-,47-,48-,49+,63?/m0/s1.

What are the key properties of [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium?

[5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium has a molecular weight of 917.15 g/mol, XLogP of 9.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-2-dimethylphosphoryloxyphenyl]methyl-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylsulfanium is sourced from PubChem (CID 59445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).