1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane

C48H55F2NO10S — CID 162128564

About 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane

1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane (PubChem CID 162128564) has the molecular formula C48H55F2NO10S and a molecular weight of 876.03 g/mol. Its IUPAC name is 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane
• PubChem CID: 162128564
• Molecular Formula: C48H55F2NO10S
• Molecular Weight: 876.03 g/mol
• Exact Mass: 875.35
• IUPAC Name: 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane
• SMILES: C.C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Sc6cccc(CC(=O)CCOCCOCCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C47H51F2NO10S.CH4/c1-28-13-15-44(2)36(21-28)37(48)24-35-34-25-40-47(39(54)27-51,45(34,3)26-38(53)46(35,44)49)60-43(59-40)30-7-9-32(10-8-30)61-33-6-4-5-29(23-33)22-31(52)14-17-57-19-20-58-18-16-50-41(55)11-12-42(50)56;/h4-13,15,21,23,34-35,37-38,40,43,51,53H,1,14,16-20,22,24-27H2,2-3H3;1H4/t34-,35-,37-,38-,40+,43+,44-,45-,46-,47+;/m0./s1
• InChIKey: ZIJCJWOUAGXCQL-DIFDPYDQSA-N
• XLogP: 6.56
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.03
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane?

The IUPAC name of 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane (CID 162128564) is 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane.

What is the SMILES notation for 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane?

The canonical SMILES for 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane is C.C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Sc6cccc(CC(=O)CCOCCOCCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane?

The InChIKey is ZIJCJWOUAGXCQL-DIFDPYDQSA-N. The full InChI is InChI=1S/C47H51F2NO10S.CH4/c1-28-13-15-44(2)36(21-28)37(48)24-35-34-25-40-47(39(54)27-51,45(34,3)26-38(53)46(35,44)49)60-43(59-40)30-7-9-32(10-8-30)61-33-6-4-5-29(23-33)22-31(52)14-17-57-19-20-58-18-16-50-41(55)11-12-42(50)56;/h4-13,15,21,23,34-35,37-38,40,43,51,53H,1,14,16-20,22,24-27H2,2-3H3;1H4/t34-,35-,37-,38-,40+,43+,44-,45-,46-,47+;/m0./s1.

What are the key properties of 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane?

1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane has a molecular weight of 876.03 g/mol, XLogP of 6.56, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-3-oxobutoxy]ethoxy]ethyl]pyrrole-2,5-dione;methane is sourced from PubChem (CID 162128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).