N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

C43H49N3O11 — CID 5135796

About N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 5135796) has the molecular formula C43H49N3O11 and a molecular weight of 783.88 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5135796
• Molecular Formula: C43H49N3O11
• Molecular Weight: 783.88 g/mol
• Exact Mass: 783.34
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32
• InChI: InChI=1S/C43H49N3O11/c1-4-20-55-43-39(45(2)42(49)28-14-16-37-38(22-28)54-26-53-37)25-35(44-52-3)33-21-27(10-5-7-18-47)32(13-6-8-19-48)40(41(33)43)34-24-31(15-17-36(34)57-43)56-30-12-9-11-29(23-30)46(50)51/h4,9,11-12,14-17,21-24,27,32,39-41,47-48H,1,5-8,10,13,18-20,25-26H2,2-3H3
• InChIKey: GSTYQBHDBSDJSM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 171.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.88
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
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': 'nitro_group', '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-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 5135796) is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is GSTYQBHDBSDJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O11/c1-4-20-55-43-39(45(2)42(49)28-14-16-37-38(22-28)54-26-53-37)25-35(44-52-3)33-21-27(10-5-7-18-47)32(13-6-8-19-48)40(41(33)43)34-24-31(15-17-36(34)57-43)56-30-12-9-11-29(23-30)46(50)51/h4,9,11-12,14-17,21-24,27,32,39-41,47-48H,1,5-8,10,13,18-20,25-26H2,2-3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 783.88 g/mol, XLogP of 7.15, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5135796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).