1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione

C48H53F2NO9S2 — CID 146879217

About 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 146879217) has the molecular formula C48H53F2NO9S2 and a molecular weight of 890.08 g/mol. Its IUPAC name is 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione
• PubChem CID: 146879217
• Molecular Formula: C48H53F2NO9S2
• Molecular Weight: 890.08 g/mol
• Exact Mass: 889.31
• IUPAC Name: 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione
• SMILES: CSC1CC(=O)N(CC2CCC(C(=O)Cc3cccc(Sc4ccc([C@@H]5O[C@@H]6C[C@H]7[C@@H]8C[C@H](F)C9=CC(=O)C=C[C@]9(C)[C@@]8(F)[C@@H](O)C[C@]7(C)[C@]6(C(=O)CO)O5)cc4)c3)CC2)C1=O
• InChI: InChI=1S/C48H53F2NO9S2/c1-45-16-15-30(53)19-35(45)36(49)20-34-33-21-41-48(40(56)25-52,46(33,2)23-39(55)47(34,45)50)60-44(59-41)29-11-13-31(14-12-29)62-32-6-4-5-27(17-32)18-37(54)28-9-7-26(8-10-28)24-51-42(57)22-38(61-3)43(51)58/h4-6,11-17,19,26,28,33-34,36,38-39,41,44,52,55H,7-10,18,20-25H2,1-3H3/t26?,28?,33-,34-,36-,38?,39-,41+,44+,45-,46-,47-,48+/m0/s1
• InChIKey: SRMIWQXLBWCQGN-PJHBGNQRSA-N
• XLogP: 6.89
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The IUPAC name of 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 146879217) is 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(CC2CCC(C(=O)Cc3cccc(Sc4ccc([C@@H]5O[C@@H]6C[C@H]7[C@@H]8C[C@H](F)C9=CC(=O)C=C[C@]9(C)[C@@]8(F)[C@@H](O)C[C@]7(C)[C@]6(C(=O)CO)O5)cc4)c3)CC2)C1=O.

What is the InChIKey of 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The InChIKey is SRMIWQXLBWCQGN-PJHBGNQRSA-N. The full InChI is InChI=1S/C48H53F2NO9S2/c1-45-16-15-30(53)19-35(45)36(49)20-34-33-21-41-48(40(56)25-52,46(33,2)23-39(55)47(34,45)50)60-44(59-41)29-11-13-31(14-12-29)62-32-6-4-5-27(17-32)18-37(54)28-9-7-26(8-10-28)24-51-42(57)22-38(61-3)43(51)58/h4-6,11-17,19,26,28,33-34,36,38-39,41,44,52,55H,7-10,18,20-25H2,1-3H3/t26?,28?,33-,34-,36-,38?,39-,41+,44+,45-,46-,47-,48+/m0/s1.

What are the key properties of 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione?

1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 890.08 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylphenyl]acetyl]cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 146879217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).