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

C32H61N11O8 — CID 166631824

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

(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 166631824) has the molecular formula C32H61N11O8 and a molecular weight of 727.91 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 166631824
• Molecular Formula: C32H61N11O8
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.47
• IUPAC Name: (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C32H61N11O8/c1-16(2)14-23-30(49)40-21(7-11-34)27(46)39-22(8-12-35)29(48)43-25(18(5)44)32(51)37-13-9-19(36)26(45)38-20(6-10-33)28(47)41-24(15-17(3)4)31(50)42-23/h16-25,44H,6-15,33-36H2,1-5H3,(H,37,51)(H,38,45)(H,39,46)(H,40,49)(H,41,47)(H,42,50)(H,43,48)/t18-,19+,20+,21+,22+,23+,24-,25+/m1/s1
• InChIKey: HCSATRDQWBMHRF-MTAISQFGSA-N
• XLogP: -4.74
• TPSA: 328.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 166631824) is (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

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

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

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

The InChIKey is HCSATRDQWBMHRF-MTAISQFGSA-N. The full InChI is InChI=1S/C32H61N11O8/c1-16(2)14-23-30(49)40-21(7-11-34)27(46)39-22(8-12-35)29(48)43-25(18(5)44)32(51)37-13-9-19(36)26(45)38-20(6-10-33)28(47)41-24(15-17(3)4)31(50)42-23/h16-25,44H,6-15,33-36H2,1-5H3,(H,37,51)(H,38,45)(H,39,46)(H,40,49)(H,41,47)(H,42,50)(H,43,48)/t18-,19+,20+,21+,22+,23+,24-,25+/m1/s1.

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

(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 727.91 g/mol, XLogP of -4.74, 11 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 166631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).