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

C50H78N12O14 — CID 11073170

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

3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide (PubChem CID 11073170) has the molecular formula C50H78N12O14 and a molecular weight of 1071.24 g/mol. Its IUPAC name is 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• PubChem CID: 11073170
• Molecular Formula: C50H78N12O14
• Molecular Weight: 1071.24 g/mol
• Exact Mass: 1070.58
• IUPAC Name: 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
• InChI: InChI=1S/C50H78N12O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-24-43(69)56-34(25-40(52)66)45(71)58-33(23-29-16-18-31(64)19-17-29)44(70)59-35(26-41(53)67)46(72)57-32(20-21-39(51)65)50(76)62-22-13-15-38(62)49(75)60-36(27-42(54)68)47(73)61-37(28-63)48(74)55-30/h16-19,30,32-38,63-64H,2-15,20-28H2,1H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1
• InChIKey: NZQWPBDCMOEBJS-QOUWYBMRSA-N
• XLogP: -2.69
• TPSA: 436.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.24
LogP ≤ 5	-2.69
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-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide?

The IUPAC name of 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide (CID 11073170) is 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide.

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

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

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

The InChIKey is NZQWPBDCMOEBJS-QOUWYBMRSA-N. The full InChI is InChI=1S/C50H78N12O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-24-43(69)56-34(25-40(52)66)45(71)58-33(23-29-16-18-31(64)19-17-29)44(70)59-35(26-41(53)67)46(72)57-32(20-21-39(51)65)50(76)62-22-13-15-38(62)49(75)60-36(27-42(54)68)47(73)61-37(28-63)48(74)55-30/h16-19,30,32-38,63-64H,2-15,20-28H2,1H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1.

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

3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide has a molecular weight of 1071.24 g/mol, XLogP of -2.69, 24 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide is sourced from PubChem (CID 11073170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).