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

C41H66N6O9 — CID 138479082

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138479082) has the molecular formula C41H66N6O9 and a molecular weight of 787.01 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 138479082
• Molecular Formula: C41H66N6O9
• Molecular Weight: 787.01 g/mol
• Exact Mass: 786.49
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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@H](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]1Cc1ccc(OC)cc1
• InChI: InChI=1S/C41H66N6O9/c1-7-8-9-13-16-33-30(22-27-17-19-29(55-6)20-18-27)41(54)47(5)32(21-25(2)3)38(51)46-36(28-14-11-10-12-15-28)40(53)44-31(23-42)37(50)45-35(26(4)48)39(52)43-24-34(49)56-33/h17-20,25-26,28,30-33,35-36,48H,7-16,21-24,42H2,1-6H3,(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t26-,30+,31-,32-,33+,35-,36-/m0/s1
• InChIKey: PTFJYUOZBBWJHJ-DMCMECBASA-N
• XLogP: 2.11
• TPSA: 218.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138479082) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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@H](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]1Cc1ccc(OC)cc1.

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

The InChIKey is PTFJYUOZBBWJHJ-DMCMECBASA-N. The full InChI is InChI=1S/C41H66N6O9/c1-7-8-9-13-16-33-30(22-27-17-19-29(55-6)20-18-27)41(54)47(5)32(21-25(2)3)38(51)46-36(28-14-11-10-12-15-28)40(53)44-31(23-42)37(50)45-35(26(4)48)39(52)43-24-34(49)56-33/h17-20,25-26,28,30-33,35-36,48H,7-16,21-24,42H2,1-6H3,(H,43,52)(H,44,53)(H,45,50)(H,46,51)/t26-,30+,31-,32-,33+,35-,36-/m0/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 787.01 g/mol, XLogP of 2.11, 13 rotatable bonds, 6 hydrogen bond donors, and 10 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-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138479082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).