3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide

C45H68N12O14 — CID 177396985

About 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide

3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide (PubChem CID 177396985) has the molecular formula C45H68N12O14 and a molecular weight of 1001.11 g/mol. Its IUPAC name is 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide
• PubChem CID: 177396985
• Molecular Formula: C45H68N12O14
• Molecular Weight: 1001.11 g/mol
• Exact Mass: 1000.50
• IUPAC Name: 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide
• SMILES: CCCCCCCC[C@@H]1CC(=O)N2CCC[C@@H]2C(=O)NC(CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)N1
• InChI: InChI=1S/C45H68N12O14/c1-2-3-4-5-6-7-9-25-19-38(64)57-17-8-10-33(57)45(71)55-31(22-37(49)63)43(69)56-32(23-58)44(70)51-27(15-16-34(46)60)39(65)53-30(21-36(48)62)42(68)52-28(18-24-11-13-26(59)14-12-24)41(67)54-29(20-35(47)61)40(66)50-25/h11-14,25,27-33,58-59H,2-10,15-23H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H2,49,63)(H,50,66)(H,51,70)(H,52,68)(H,53,65)(H,54,67)(H,55,71)(H,56,69)/t25-,27+,28-,29?,30+,31?,32+,33-/m1/s1
• InChIKey: PQWJCOUAJMOVIY-QOYPDDJUSA-N
• XLogP: -4.64
• TPSA: 436.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.11
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide?

The IUPAC name of 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide (CID 177396985) is 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide.

What is the SMILES notation for 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide?

The canonical SMILES for 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide is CCCCCCCC[C@@H]1CC(=O)N2CCC[C@@H]2C(=O)NC(CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)N1.

What is the InChIKey of 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide?

The InChIKey is PQWJCOUAJMOVIY-QOYPDDJUSA-N. The full InChI is InChI=1S/C45H68N12O14/c1-2-3-4-5-6-7-9-25-19-38(64)57-17-8-10-33(57)45(71)55-31(22-37(49)63)43(69)56-32(23-58)44(70)51-27(15-16-34(46)60)39(65)53-30(21-36(48)62)42(68)52-28(18-24-11-13-26(59)14-12-24)41(67)54-29(20-35(47)61)40(66)50-25/h11-14,25,27-33,58-59H,2-10,15-23H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H2,49,63)(H,50,66)(H,51,70)(H,52,68)(H,53,65)(H,54,67)(H,55,71)(H,56,69)/t25-,27+,28-,29?,30+,31?,32+,33-/m1/s1.

What are the key properties of 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide?

3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide has a molecular weight of 1001.11 g/mol, XLogP of -4.64, 19 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide is sourced from PubChem (CID 177396985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).