(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C51H66N12O6 — CID 102280921

About (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 102280921) has the molecular formula C51H66N12O6 and a molecular weight of 943.17 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 102280921
• Molecular Formula: C51H66N12O6
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.52
• IUPAC Name: (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: NCCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C51H66N12O6/c52-22-10-7-19-40-46(64)61-43(25-31-28-55-37-16-4-1-13-34(31)37)49(67)58-41(20-8-11-23-53)47(65)62-45(27-33-30-57-39-18-6-3-15-36(33)39)51(69)60-42(21-9-12-24-54)48(66)63-44(50(68)59-40)26-32-29-56-38-17-5-2-14-35(32)38/h1-6,13-18,28-30,40-45,55-57H,7-12,19-27,52-54H2,(H,58,67)(H,59,68)(H,60,69)(H,61,64)(H,62,65)(H,63,66)/t40-,41-,42-,43+,44+,45+/m1/s1
• InChIKey: SOYMOWIQUDMATN-VXXFTVCRSA-N
• XLogP: 2.47
• TPSA: 300.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 102280921) is (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is SOYMOWIQUDMATN-VXXFTVCRSA-N. The full InChI is InChI=1S/C51H66N12O6/c52-22-10-7-19-40-46(64)61-43(25-31-28-55-37-16-4-1-13-34(31)37)49(67)58-41(20-8-11-23-53)47(65)62-45(27-33-30-57-39-18-6-3-15-36(33)39)51(69)60-42(21-9-12-24-54)48(66)63-44(50(68)59-40)26-32-29-56-38-17-5-2-14-35(32)38/h1-6,13-18,28-30,40-45,55-57H,7-12,19-27,52-54H2,(H,58,67)(H,59,68)(H,60,69)(H,61,64)(H,62,65)(H,63,66)/t40-,41-,42-,43+,44+,45+/m1/s1.

What are the key properties of (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 943.17 g/mol, XLogP of 2.47, 18 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 102280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).