N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide

C58H78N8O11 — CID 139590182

About N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide

N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide (PubChem CID 139590182) has the molecular formula C58H78N8O11 and a molecular weight of 1063.31 g/mol. Its IUPAC name is N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide
• PubChem CID: 139590182
• Molecular Formula: C58H78N8O11
• Molecular Weight: 1063.31 g/mol
• Exact Mass: 1062.58
• IUPAC Name: N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide
• SMILES: CC(C)CC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H]1C
• InChI: InChI=1S/C58H78N8O11/c1-34(2)29-42-52(70)63-49(36(5)6)57(75)66-28-16-22-46(66)56(74)65-27-15-21-45(65)53(71)61-44(32-39-19-13-10-14-20-39)55(73)64(8)47(33-40-23-25-41(67)26-24-40)58(76)77-37(7)50(62-48(68)30-35(3)4)54(72)60-43(51(69)59-42)31-38-17-11-9-12-18-38/h9-14,17-20,23-26,34-37,42-47,49-50,67H,15-16,21-22,27-33H2,1-8H3,(H,59,69)(H,60,72)(H,61,71)(H,62,68)(H,63,70)/t37-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1
• InChIKey: MGESVVTYLJXGOJ-JJQORNKHSA-N
• XLogP: 3.35
• TPSA: 252.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.31
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide?

The IUPAC name of N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide (CID 139590182) is N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide.

What is the SMILES notation for N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide?

The canonical SMILES for N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide is CC(C)CC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H]1C.

What is the InChIKey of N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide?

The InChIKey is MGESVVTYLJXGOJ-JJQORNKHSA-N. The full InChI is InChI=1S/C58H78N8O11/c1-34(2)29-42-52(70)63-49(36(5)6)57(75)66-28-16-22-46(66)56(74)65-27-15-21-45(65)53(71)61-44(32-39-19-13-10-14-20-39)55(73)64(8)47(33-40-23-25-41(67)26-24-40)58(76)77-37(7)50(62-48(68)30-35(3)4)54(72)60-43(51(69)59-42)31-38-17-11-9-12-18-38/h9-14,17-20,23-26,34-37,42-47,49-50,67H,15-16,21-22,27-33H2,1-8H3,(H,59,69)(H,60,72)(H,61,71)(H,62,68)(H,63,70)/t37-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1.

What are the key properties of N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide?

N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide has a molecular weight of 1063.31 g/mol, XLogP of 3.35, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(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]-3-methylbutanamide is sourced from PubChem (CID 139590182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).