N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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

C44H54N2O7S2 — CID 4046149

About N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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 4046149) has the molecular formula C44H54N2O7S2 and a molecular weight of 787.06 g/mol. Its IUPAC name is N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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: 4046149
• Molecular Formula: C44H54N2O7S2
• Molecular Weight: 787.06 g/mol
• Exact Mass: 786.34
• IUPAC Name: N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C44H54N2O7S2/c1-4-24-52-44-41(55-35-19-16-32(17-20-35)45-30(2)49)29-39(46-50-3)37-27-31(12-8-10-22-47)36(15-9-11-23-48)42(43(37)44)38-28-33(18-21-40(38)53-44)51-25-26-54-34-13-6-5-7-14-34/h4-7,13-14,16-21,27-28,31,36,41-43,47-48H,1,8-12,15,22-26,29H2,2-3H3,(H,45,49)
• InChIKey: YBVAUXJQOHUZMM-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.06
LogP ≤ 5	8.87
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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 4046149) is N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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 YBVAUXJQOHUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O7S2/c1-4-24-52-44-41(55-35-19-16-32(17-20-35)45-30(2)49)29-39(46-50-3)37-27-31(12-8-10-22-47)36(15-9-11-23-48)42(43(37)44)38-28-33(18-21-40(38)53-44)51-25-26-54-34-13-6-5-7-14-34/h4-7,13-14,16-21,27-28,31,36,41-43,47-48H,1,8-12,15,22-26,29H2,2-3H3,(H,45,49).

What are the key properties of N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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 787.06 g/mol, XLogP of 8.87, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-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 4046149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).