2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid

C42H63N7O11 — CID 158580778

About 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid

2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid (PubChem CID 158580778) has the molecular formula C42H63N7O11 and a molecular weight of 842.00 g/mol. Its IUPAC name is 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid
• PubChem CID: 158580778
• Molecular Formula: C42H63N7O11
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.46
• IUPAC Name: 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid
• SMILES: CC(C)C[C@@H]1CC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C42H63N7O11/c1-22(2)18-26-20-32(52)30-10-8-17-49(30)41(60)29(19-25-12-14-27(51)15-13-25)45-38(57)31-11-9-16-48(31)35(40(59)47-42(5,6)7)23(3)43-39(58)34(24(4)50)46-37(56)28(21-33(53)54)44-36(26)55/h12-15,22-24,26,28-31,34-35,50-51H,8-11,16-21H2,1-7H3,(H,43,58)(H,44,55)(H,45,57)(H,46,56)(H,47,59)(H,53,54)/t23-,24-,26-,28+,29+,30-,31+,34+,35+/m1/s1
• InChIKey: HTFPTTYAXNVJJV-RUQOCKLFSA-N
• XLogP: 0.12
• TPSA: 263.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid (CID 158580778) is 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid is CC(C)C[C@@H]1CC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid?

The InChIKey is HTFPTTYAXNVJJV-RUQOCKLFSA-N. The full InChI is InChI=1S/C42H63N7O11/c1-22(2)18-26-20-32(52)30-10-8-17-49(30)41(60)29(19-25-12-14-27(51)15-13-25)45-38(57)31-11-9-16-48(31)35(40(59)47-42(5,6)7)23(3)43-39(58)34(24(4)50)46-37(56)28(21-33(53)54)44-36(26)55/h12-15,22-24,26,28-31,34-35,50-51H,8-11,16-21H2,1-7H3,(H,43,58)(H,44,55)(H,45,57)(H,46,56)(H,47,59)(H,53,54)/t23-,24-,26-,28+,29+,30-,31+,34+,35+/m1/s1.

What are the key properties of 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid?

2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid has a molecular weight of 842.00 g/mol, XLogP of 0.12, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid is sourced from PubChem (CID 158580778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).