but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C44H60N2O10S — CID 3466931

About but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 3466931) has the molecular formula C44H60N2O10S and a molecular weight of 809.03 g/mol. Its IUPAC name is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 3466931
• Molecular Formula: C44H60N2O10S
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.40
• IUPAC Name: but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCCOC(=O)N(CCOCCO)C1CC(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(SC)cc5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C44H60N2O10S/c1-5-7-25-53-43(50)46(20-26-52-27-23-49)40-30-38(45-51-3)36-28-31(12-8-10-21-47)35(13-9-11-22-48)41-37-29-33(55-32-14-17-34(57-4)18-15-32)16-19-39(37)56-44(40,42(36)41)54-24-6-2/h5-6,14-19,28-29,31,35,40-42,47-49H,1-2,7-13,20-27,30H2,3-4H3
• InChIKey: VWJPWSXXKAEKID-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 3466931) is but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCCOC(=O)N(CCOCCO)C1CC(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(SC)cc5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is VWJPWSXXKAEKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O10S/c1-5-7-25-53-43(50)46(20-26-52-27-23-49)40-30-38(45-51-3)36-28-31(12-8-10-21-47)35(13-9-11-22-48)41-37-29-33(55-32-14-17-34(57-4)18-15-32)16-19-39(37)56-44(40,42(36)41)54-24-6-2/h5-6,14-19,28-29,31,35,40-42,47-49H,1-2,7-13,20-27,30H2,3-4H3.

What are the key properties of but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 809.03 g/mol, XLogP of 7.49, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 3466931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).