(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C41H66N6O8 — CID 155209843

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155209843) has the molecular formula C41H66N6O8 and a molecular weight of 771.01 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 155209843
• Molecular Formula: C41H66N6O8
• Molecular Weight: 771.01 g/mol
• Exact Mass: 770.49
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](C(C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1Cc1cccc(C)c1
• InChI: InChI=1S/C41H66N6O8/c1-7-8-9-13-19-33-30(22-28-16-14-15-26(4)21-28)41(54)47(6)32(20-25(2)3)38(51)46-36(29-17-11-10-12-18-29)40(53)44-31(23-42)37(50)45-35(27(5)48)39(52)43-24-34(49)55-33/h14-16,21,25,27,29-33,35-36,48H,7-13,17-20,22-24,42H2,1-6H3,(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t27?,30-,31+,32+,33-,35+,36+/m1/s1
• InChIKey: SDWARIXTROILII-JFKXGMKMSA-N
• XLogP: 2.41
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.01
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
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 (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155209843) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](C(C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1Cc1cccc(C)c1.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is SDWARIXTROILII-JFKXGMKMSA-N. The full InChI is InChI=1S/C41H66N6O8/c1-7-8-9-13-19-33-30(22-28-16-14-15-26(4)21-28)41(54)47(6)32(20-25(2)3)38(51)46-36(29-17-11-10-12-18-29)40(53)44-31(23-42)37(50)45-35(27(5)48)39(52)43-24-34(49)55-33/h14-16,21,25,27,29-33,35-36,48H,7-13,17-20,22-24,42H2,1-6H3,(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t27?,30-,31+,32+,33-,35+,36+/m1/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 771.01 g/mol, XLogP of 2.41, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155209843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).