9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone

C30H45N5O9 — CID 163110966

About 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone

9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 163110966) has the molecular formula C30H45N5O9 and a molecular weight of 619.72 g/mol. Its IUPAC name is 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 163110966
• Molecular Formula: C30H45N5O9
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.32
• IUPAC Name: 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CC(C)CC1NC(=O)CNC(=O)C(Cc2ccc(OO)cc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(C)C)OC1=O
• InChI: InChI=1S/C30H45N5O9/c1-16(2)11-22-30(41)43-23(12-17(3)4)28(39)32-15-25(37)35-26(18(5)6)29(40)34-21(27(38)31-14-24(36)33-22)13-19-7-9-20(44-42)10-8-19/h7-10,16-18,21-23,26,42H,11-15H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,40)(H,35,37)
• InChIKey: LWDFXJHGCQWXKV-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone (CID 163110966) is 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)CC1NC(=O)CNC(=O)C(Cc2ccc(OO)cc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(C)C)OC1=O.

What is the InChIKey of 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is LWDFXJHGCQWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O9/c1-16(2)11-22-30(41)43-23(12-17(3)4)28(39)32-15-25(37)35-26(18(5)6)29(40)34-21(27(38)31-14-24(36)33-22)13-19-7-9-20(44-42)10-8-19/h7-10,16-18,21-23,26,42H,11-15H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,40)(H,35,37).

What are the key properties of 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone?

9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 619.72 g/mol, XLogP of 0.44, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-hydroperoxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 163110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).