[1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite

C49H56FIN4O12S — CID 174295251

About [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite

[1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite (PubChem CID 174295251) has the molecular formula C49H56FIN4O12S and a molecular weight of 1070.97 g/mol. Its IUPAC name is [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite
• PubChem CID: 174295251
• Molecular Formula: C49H56FIN4O12S
• Molecular Weight: 1070.97 g/mol
• Exact Mass: 1070.26
• IUPAC Name: [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite
• SMILES: Cc1ccc(OCc2cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN3C(=O)CC(SI)C3=O)c2)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C49H56FIN4O12S/c1-24-9-12-34(65-23-27-7-6-8-29(17-27)54-44(63)26(3)53-43(62)25(2)52-38(60)14-16-55-39(61)20-35(68-51)45(55)64)42(50)40(24)46-66-37-19-32-31-11-10-28-18-30(57)13-15-47(28,4)41(31)33(58)21-48(32,5)49(37,67-46)36(59)22-56/h6-9,12-13,15,17-18,25-26,31-33,35,37,41,46,56,58H,10-11,14,16,19-23H2,1-5H3,(H,52,60)(H,53,62)(H,54,63)/t25-,26-,31-,32-,33-,35?,37+,41+,46+,47-,48-,49+/m0/s1
• InChIKey: HVWHMDJXPGOKCT-AODZLVFHSA-N
• XLogP: 4.86
• TPSA: 226.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.97
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite?

The IUPAC name of [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite (CID 174295251) is [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite.

What is the SMILES notation for [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite?

The canonical SMILES for [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite is Cc1ccc(OCc2cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN3C(=O)CC(SI)C3=O)c2)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite?

The InChIKey is HVWHMDJXPGOKCT-AODZLVFHSA-N. The full InChI is InChI=1S/C49H56FIN4O12S/c1-24-9-12-34(65-23-27-7-6-8-29(17-27)54-44(63)26(3)53-43(62)25(2)52-38(60)14-16-55-39(61)20-35(68-51)45(55)64)42(50)40(24)46-66-37-19-32-31-11-10-28-18-30(57)13-15-47(28,4)41(31)33(58)21-48(32,5)49(37,67-46)36(59)22-56/h6-9,12-13,15,17-18,25-26,31-33,35,37,41,46,56,58H,10-11,14,16,19-23H2,1-5H3,(H,52,60)(H,53,62)(H,54,63)/t25-,26-,31-,32-,33-,35?,37+,41+,46+,47-,48-,49+/m0/s1.

What are the key properties of [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite?

[1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite has a molecular weight of 1070.97 g/mol, XLogP of 4.86, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite is sourced from PubChem (CID 174295251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).