(2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide

C63H82N4O16 — CID 160964935

About (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 160964935) has the molecular formula C63H82N4O16 and a molecular weight of 1151.36 g/mol. Its IUPAC name is (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 160964935
• Molecular Formula: C63H82N4O16
• Molecular Weight: 1151.36 g/mol
• Exact Mass: 1150.57
• IUPAC Name: (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide
• SMILES: CCCC1O[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)COc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc3ccc(N4C(=O)C=CC4=O)cc3)C(C)C)cc2)O1
• InChI: InChI=1S/C63H82N4O16/c1-7-8-57-82-52-36-48-47-18-11-42-35-45(68)21-23-61(42,5)58(47)50(70)37-62(48,6)63(52,83-57)51(71)38-81-46-16-12-43(13-17-46)65-60(76)40(4)33-49(69)59(39(2)3)66-53(72)22-25-77-27-29-79-31-32-80-30-28-78-26-24-64-54(73)34-41-9-14-44(15-10-41)67-55(74)19-20-56(67)75/h9-10,12-17,19-21,23,35,39-40,47-48,50,52,57-59,70H,7-8,11,18,22,24-34,36-38H2,1-6H3,(H,64,73)(H,65,76)(H,66,72)/t40-,47+,48+,50+,52-,57?,58-,59+,61+,62+,63-/m1/s1
• InChIKey: SXMMLRGALUQREX-SPBRYEPHSA-N
• XLogP: 5.72
• TPSA: 260.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.36
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide (CID 160964935) is (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide is CCCC1O[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)COc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cc3ccc(N4C(=O)C=CC4=O)cc3)C(C)C)cc2)O1.

What is the InChIKey of (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is SXMMLRGALUQREX-SPBRYEPHSA-N. The full InChI is InChI=1S/C63H82N4O16/c1-7-8-57-82-52-36-48-47-18-11-42-35-45(68)21-23-61(42,5)58(47)50(70)37-62(48,6)63(52,83-57)51(71)38-81-46-16-12-43(13-17-46)65-60(76)40(4)33-49(69)59(39(2)3)66-53(72)22-25-77-27-29-79-31-32-80-30-28-78-26-24-64-54(73)34-41-9-14-44(15-10-41)67-55(74)19-20-56(67)75/h9-10,12-17,19-21,23,35,39-40,47-48,50,52,57-59,70H,7-8,11,18,22,24-34,36-38H2,1-6H3,(H,64,73)(H,65,76)(H,66,72)/t40-,47+,48+,50+,52-,57?,58-,59+,61+,62+,63-/m1/s1.

What are the key properties of (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide?

(2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 1151.36 g/mol, XLogP of 5.72, 31 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[3-[2-[2-[2-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 160964935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).