N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide

C52H74N8O11 — CID 162815573

About N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide

N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide (PubChem CID 162815573) has the molecular formula C52H74N8O11 and a molecular weight of 987.21 g/mol. Its IUPAC name is N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide.

Molecular Properties

• Compound Name: N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
• PubChem CID: 162815573
• Molecular Formula: C52H74N8O11
• Molecular Weight: 987.21 g/mol
• Exact Mass: 986.55
• IUPAC Name: N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
• SMILES: CC(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1C
• InChI: InChI=1S/C52H74N8O11/c1-29(2)25-37-46(64)57-43(31(5)6)51(69)60-24-14-18-41(60)50(68)59-23-13-17-40(59)47(65)56-39(26-30(3)4)49(67)58(9)42(28-35-19-21-36(62)22-20-35)52(70)71-32(7)44(53-33(8)61)48(66)55-38(45(63)54-37)27-34-15-11-10-12-16-34/h10-12,15-16,19-22,29-32,37-44,62H,13-14,17-18,23-28H2,1-9H3,(H,53,61)(H,54,63)(H,55,66)(H,56,65)(H,57,64)
• InChIKey: GPZKACUYSXLPFP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 252.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.21
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide?

The IUPAC name of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide (CID 162815573) is N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide.

What is the SMILES notation for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide?

The canonical SMILES for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide is CC(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1C.

What is the InChIKey of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide?

The InChIKey is GPZKACUYSXLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N8O11/c1-29(2)25-37-46(64)57-43(31(5)6)51(69)60-24-14-18-41(60)50(68)59-23-13-17-40(59)47(65)56-39(26-30(3)4)49(67)58(9)42(28-35-19-21-36(62)22-20-35)52(70)71-32(7)44(53-33(8)61)48(66)55-38(45(63)54-37)27-34-15-11-10-12-16-34/h10-12,15-16,19-22,29-32,37-44,62H,13-14,17-18,23-28H2,1-9H3,(H,53,61)(H,54,63)(H,55,66)(H,56,65)(H,57,64).

What are the key properties of N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide?

N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide has a molecular weight of 987.21 g/mol, XLogP of 2.12, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide is sourced from PubChem (CID 162815573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).