[3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

C41H65N7O14S — CID 162863525

About [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

[3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (PubChem CID 162863525) has the molecular formula C41H65N7O14S and a molecular weight of 912.07 g/mol. Its IUPAC name is [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 162863525
• Molecular Formula: C41H65N7O14S
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.43
• IUPAC Name: [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCCCNC)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O
• InChI: InChI=1S/C41H65N7O14S/c1-8-23(3)32-41(57)62-25(5)33(46-37(53)30(49)22-61-63(58,59)60)38(54)43-27(17-13-14-20-42-6)35(51)44-28-18-19-31(50)48(39(28)55)34(24(4)9-2)40(56)47(7)29(36(52)45-32)21-26-15-11-10-12-16-26/h10-12,15-16,23-25,27-34,42,49-50H,8-9,13-14,17-22H2,1-7H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,58,59,60)
• InChIKey: MUGOVXJAFCWIDZ-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 299.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The IUPAC name of [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (CID 162863525) is [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

What is the SMILES notation for [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The canonical SMILES for [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCCCNC)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O.

What is the InChIKey of [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The InChIKey is MUGOVXJAFCWIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N7O14S/c1-8-23(3)32-41(57)62-25(5)33(46-37(53)30(49)22-61-63(58,59)60)38(54)43-27(17-13-14-20-42-6)35(51)44-28-18-19-31(50)48(39(28)55)34(24(4)9-2)40(56)47(7)29(36(52)45-32)21-26-15-11-10-12-16-26/h10-12,15-16,23-25,27-34,42,49-50H,8-9,13-14,17-22H2,1-7H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,58,59,60).

What are the key properties of [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

[3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate has a molecular weight of 912.07 g/mol, XLogP of -1.09, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 162863525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).