N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide

C41H55N3O7S — CID 3913558

About N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide

N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide (PubChem CID 3913558) has the molecular formula C41H55N3O7S and a molecular weight of 733.97 g/mol. Its IUPAC name is N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
• PubChem CID: 3913558
• Molecular Formula: C41H55N3O7S
• Molecular Weight: 733.97 g/mol
• Exact Mass: 733.38
• IUPAC Name: N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C41H55N3O7S/c1-4-23-49-41-38(52-32-15-12-30(13-16-32)42-28(3)47)27-36(43-50-5-2)34-25-29(10-6-8-21-45)33(11-7-9-22-46)39(40(34)41)35-26-31(14-17-37(35)51-41)48-24-20-44-18-19-44/h4,12-17,25-26,29,33,38-40,45-46H,1,5-11,18-24,27H2,2-3H3,(H,42,47)
• InChIKey: QUPXPPXASUJSKO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 121.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide (CID 3913558) is N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1Sc1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The InChIKey is QUPXPPXASUJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O7S/c1-4-23-49-41-38(52-32-15-12-30(13-16-32)42-28(3)47)27-36(43-50-5-2)34-25-29(10-6-8-21-45)33(11-7-9-22-46)39(40(34)41)35-26-31(14-17-37(35)51-41)48-24-20-44-18-19-44/h4,12-17,25-26,29,33,38-40,45-46H,1,5-11,18-24,27H2,2-3H3,(H,42,47).

What are the key properties of N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide has a molecular weight of 733.97 g/mol, XLogP of 6.79, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 3913558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).