(4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate

C37H48N2O9 — CID 176646088

About (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate

(4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate (PubChem CID 176646088) has the molecular formula C37H48N2O9 and a molecular weight of 664.80 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 176646088
• Molecular Formula: C37H48N2O9
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.34
• IUPAC Name: (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate
• 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)COCNC(=O)CNC(=O)OCc2ccc(C)cc2)O1
• InChI: InChI=1S/C37H48N2O9/c1-5-6-32-47-30-16-27-26-12-11-24-15-25(40)13-14-35(24,3)33(26)28(41)17-36(27,4)37(30,48-32)29(42)20-45-21-39-31(43)18-38-34(44)46-19-23-9-7-22(2)8-10-23/h7-10,13-15,26-28,30,32-33,41H,5-6,11-12,16-21H2,1-4H3,(H,38,44)(H,39,43)/t26-,27-,28-,30+,32?,33+,35-,36-,37+/m0/s1
• InChIKey: HZWNROKDLUYIAT-HNIRYACZSA-N
• XLogP: 4.05
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate (CID 176646088) is (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate 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)COCNC(=O)CNC(=O)OCc2ccc(C)cc2)O1.

What is the InChIKey of (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate?

The InChIKey is HZWNROKDLUYIAT-HNIRYACZSA-N. The full InChI is InChI=1S/C37H48N2O9/c1-5-6-32-47-30-16-27-26-12-11-24-15-25(40)13-14-35(24,3)33(26)28(41)17-36(27,4)37(30,48-32)29(42)20-45-21-39-31(43)18-38-34(44)46-19-23-9-7-22(2)8-10-23/h7-10,13-15,26-28,30,32-33,41H,5-6,11-12,16-21H2,1-4H3,(H,38,44)(H,39,43)/t26-,27-,28-,30+,32?,33+,35-,36-,37+/m0/s1.

What are the key properties of (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate?

(4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate has a molecular weight of 664.80 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl N-[2-[[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]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 176646088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).