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

C45H64N6O15S — CID 74430062

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

[3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate (PubChem CID 74430062) has the molecular formula C45H64N6O15S and a molecular weight of 961.10 g/mol. Its IUPAC name is [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 74430062
• Molecular Formula: C45H64N6O15S
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.42
• IUPAC Name: [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-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(CCc2ccc(O)cc2)NC(=O)C(NC(=O)C(COS(=O)(=O)O)OC)C(C)OC1=O
• InChI: InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)
• InChIKey: UGFHKRCKPZSIIX-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 296.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate?

The IUPAC name of [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate (CID 74430062) is [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate.

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

The canonical SMILES for [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-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(CCc2ccc(O)cc2)NC(=O)C(NC(=O)C(COS(=O)(=O)O)OC)C(C)OC1=O.

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

The InChIKey is UGFHKRCKPZSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63).

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

[3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate has a molecular weight of 961.10 g/mol, XLogP of 0.51, 15 rotatable bonds, 7 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-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 74430062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).