N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide

C50H64N2O9S — CID 3985143

About N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 3985143) has the molecular formula C50H64N2O9S and a molecular weight of 869.13 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3985143
• Molecular Formula: C50H64N2O9S
• Molecular Weight: 869.13 g/mol
• Exact Mass: 868.43
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)c1ccc4c(c1)OCO4)C32
• InChI: InChI=1S/C50H64N2O9S/c1-6-23-52(48(55)35-19-21-43-44(30-35)58-33-57-43)45-32-41(51-61-49(3,4)5)39-29-34(15-11-13-24-53)38(18-12-14-25-54)46-40-31-36(56-27-28-62-37-16-9-8-10-17-37)20-22-42(40)60-50(45,47(39)46)59-26-7-2/h7-10,16-17,19-22,29-31,34,38,45-47,53-54H,2,6,11-15,18,23-28,32-33H2,1,3-5H3
• InChIKey: HOIPSQLJTHQOKK-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.13
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 3985143) is N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)c1ccc4c(c1)OCO4)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is HOIPSQLJTHQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N2O9S/c1-6-23-52(48(55)35-19-21-43-44(30-35)58-33-57-43)45-32-41(51-61-49(3,4)5)39-29-34(15-11-13-24-53)38(18-12-14-25-54)46-40-31-36(56-27-28-62-37-16-9-8-10-17-37)20-22-42(40)60-50(45,47(39)46)59-26-7-2/h7-10,16-17,19-22,29-31,34,38,45-47,53-54H,2,6,11-15,18,23-28,32-33H2,1,3-5H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 869.13 g/mol, XLogP of 9.57, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3985143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).