(2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide

C52H58F2N2O11 — CID 159016174

About (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide

(2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide (PubChem CID 159016174) has the molecular formula C52H58F2N2O11 and a molecular weight of 925.03 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide
• PubChem CID: 159016174
• Molecular Formula: C52H58F2N2O11
• Molecular Weight: 925.03 g/mol
• Exact Mass: 924.40
• IUPAC Name: (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide
• SMILES: C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN7C(=O)C=CC7=O)c(OC)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C52H58F2N2O11/c1-28-15-17-49(4)38(19-28)39(53)24-37-36-25-44-52(43(61)27-57,50(36,5)26-42(60)51(37,49)54)67-48(66-44)33-10-7-31(8-11-33)21-32-9-12-34(41(22-32)65-6)23-40(59)30(3)55-47(64)29(2)20-35(58)16-18-56-45(62)13-14-46(56)63/h7-15,17,19,22,29-30,36-37,39,42,44,48,57,60H,1,16,18,20-21,23-27H2,2-6H3,(H,55,64)/t29-,30+,36+,37+,39+,42+,44-,48-,49+,50+,51+,52-/m1/s1
• InChIKey: JTCRUIRJLPVEHH-YIUNTCTASA-N
• XLogP: 5.44
• TPSA: 185.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.03
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
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 (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide?

The IUPAC name of (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide (CID 159016174) is (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide is C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN7C(=O)C=CC7=O)c(OC)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide?

The InChIKey is JTCRUIRJLPVEHH-YIUNTCTASA-N. The full InChI is InChI=1S/C52H58F2N2O11/c1-28-15-17-49(4)38(19-28)39(53)24-37-36-25-44-52(43(61)27-57,50(36,5)26-42(60)51(37,49)54)67-48(66-44)33-10-7-31(8-11-33)21-32-9-12-34(41(22-32)65-6)23-40(59)30(3)55-47(64)29(2)20-35(58)16-18-56-45(62)13-14-46(56)63/h7-15,17,19,22,29-30,36-37,39,42,44,48,57,60H,1,16,18,20-21,23-27H2,2-6H3,(H,55,64)/t29-,30+,36+,37+,39+,42+,44-,48-,49+,50+,51+,52-/m1/s1.

What are the key properties of (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide?

(2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide has a molecular weight of 925.03 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-[4-[[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]methyl]-2-methoxyphenyl]-3-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanamide is sourced from PubChem (CID 159016174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).