2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

C60H97N9O14 — CID 162814263

About 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (PubChem CID 162814263) has the molecular formula C60H97N9O14 and a molecular weight of 1168.48 g/mol. Its IUPAC name is 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• PubChem CID: 162814263
• Molecular Formula: C60H97N9O14
• Molecular Weight: 1168.48 g/mol
• Exact Mass: 1167.72
• IUPAC Name: 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• SMILES: CCC(C)C1C(=O)N(C)C(C(C)CC)C(=O)NCC(=O)N(C)C(C(C)C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)OC(C(C)C)C(=O)N2CCCCC2C(=O)N(C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(=O)O)C(=O)N1C
• InChI: InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)
• InChIKey: MHMIETPGIXSGTI-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 281.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The IUPAC name of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (CID 162814263) is 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

What is the SMILES notation for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The canonical SMILES for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is CCC(C)C1C(=O)N(C)C(C(C)CC)C(=O)NCC(=O)N(C)C(C(C)C)C(=O)NC(Cc2ccc(OC)cc2)C(=O)OC(C(C)C)C(=O)N2CCCCC2C(=O)N(C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(=O)O)C(=O)N1C.

What is the InChIKey of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The InChIKey is MHMIETPGIXSGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72).

What are the key properties of 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid has a molecular weight of 1168.48 g/mol, XLogP of 3.35, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is sourced from PubChem (CID 162814263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).