(15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C36H60N10O8 — CID 71164755

About (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

(15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 71164755) has the molecular formula C36H60N10O8 and a molecular weight of 760.94 g/mol. Its IUPAC name is (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 71164755
• Molecular Formula: C36H60N10O8
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.46
• IUPAC Name: (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)CC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(C)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O
• InChI: InChI=1S/C36H60N10O8/c1-20(2)18-27-34(52)43-25(11-15-38)31(49)42-26(12-16-39)33(51)46-29(22(4)47)36(54)40-17-13-21(3)30(48)41-24(10-14-37)32(50)45-28(35(53)44-27)19-23-8-6-5-7-9-23/h5-9,20-22,24-29,47H,10-19,37-39H2,1-4H3,(H,40,54)(H,41,48)(H,42,49)(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t21?,22?,24?,25?,26?,27?,28-,29?/m1/s1
• InChIKey: SUJZYIBLTFSVHL-CXUKSHQNSA-N
• XLogP: -3.23
• TPSA: 301.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 71164755) is (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CC(C)CC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(C)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O.

What is the InChIKey of (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

The InChIKey is SUJZYIBLTFSVHL-CXUKSHQNSA-N. The full InChI is InChI=1S/C36H60N10O8/c1-20(2)18-27-34(52)43-25(11-15-38)31(49)42-26(12-16-39)33(51)46-29(22(4)47)36(54)40-17-13-21(3)30(48)41-24(10-14-37)32(50)45-28(35(53)44-27)19-23-8-6-5-7-9-23/h5-9,20-22,24-29,47H,10-19,37-39H2,1-4H3,(H,40,54)(H,41,48)(H,42,49)(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t21?,22?,24?,25?,26?,27?,28-,29?/m1/s1.

What are the key properties of (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?

(15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 760.94 g/mol, XLogP of -3.23, 11 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-21-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 71164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).