(2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid

C56H90N12O19 — CID 71475672

About (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid

(2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid (PubChem CID 71475672) has the molecular formula C56H90N12O19 and a molecular weight of 1235.40 g/mol. Its IUPAC name is (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
• PubChem CID: 71475672
• Molecular Formula: C56H90N12O19
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.64
• IUPAC Name: (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
• SMILES: C=CCN(C)/C=N/C(N)=N/CCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC(=O)[C@H]([C@H](O)C(=O)O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](O)C(=O)O)NC1=O
• InChI: InChI=1S/C56H90N12O19/c1-6-24-65(5)30-59-56(57)58-23-14-19-34-46(75)63-41(44(73)53(82)83)48(77)61-35(29-69)50(79)68-27-22-38(71)43(68)49(78)64-42(45(74)54(84)85)55(86)87-33(18-13-11-9-7-8-10-12-17-31(2)3)28-39(72)62-40(32(4)70)52(81)67-26-16-21-37(67)51(80)66-25-15-20-36(66)47(76)60-34/h6,30-38,40-45,69-71,73-74H,1,7-29H2,2-5H3,(H2,57,58)(H,60,76)(H,61,77)(H,62,72)(H,63,75)(H,64,78)(H,82,83)(H,84,85)/b59-30+/t32-,33-,34+,35-,36+,37-,38+,40-,41-,42+,43+,44-,45+/m1/s1
• InChIKey: HZNZMTIDUDNYOY-YJROJESGSA-N
• XLogP: -3.66
• TPSA: 462.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.40
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid?

The IUPAC name of (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid (CID 71475672) is (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid.

What is the SMILES notation for (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid is C=CCN(C)/C=N/C(N)=N/CCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC(=O)[C@H]([C@H](O)C(=O)O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](CO)NC(=O)[C@@H]([C@@H](O)C(=O)O)NC1=O.

What is the InChIKey of (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid?

The InChIKey is HZNZMTIDUDNYOY-YJROJESGSA-N. The full InChI is InChI=1S/C56H90N12O19/c1-6-24-65(5)30-59-56(57)58-23-14-19-34-46(75)63-41(44(73)53(82)83)48(77)61-35(29-69)50(79)68-27-22-38(71)43(68)49(78)64-42(45(74)54(84)85)55(86)87-33(18-13-11-9-7-8-10-12-17-31(2)3)28-39(72)62-40(32(4)70)52(81)67-26-16-21-37(67)51(80)66-25-15-20-36(66)47(76)60-34/h6,30-38,40-45,69-71,73-74H,1,7-29H2,2-5H3,(H2,57,58)(H,60,76)(H,61,77)(H,62,72)(H,63,75)(H,64,78)(H,82,83)(H,84,85)/b59-30+/t32-,33-,34+,35-,36+,37-,38+,40-,41-,42+,43+,44-,45+/m1/s1.

What are the key properties of (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid?

(2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid has a molecular weight of 1235.40 g/mol, XLogP of -3.66, 23 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 71475672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).