[12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C54H61FN4O12 — CID 3352828

About [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 3352828) has the molecular formula C54H61FN4O12 and a molecular weight of 977.10 g/mol. Its IUPAC name is [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 3352828
• Molecular Formula: C54H61FN4O12
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.43
• IUPAC Name: [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C54H61FN4O12/c1-5-29-68-54-49(58(34-36-13-18-38(55)19-14-36)50(62)26-17-35-15-20-39(21-16-35)59(64)65)33-46(57-69-6-2)43-30-37(11-7-9-27-60)42(12-8-10-28-61)51(52(43)54)44-31-41(23-25-47(44)71-54)70-53(63)56-45-24-22-40(66-3)32-48(45)67-4/h5,13-26,30-32,37,42,49,51-52,60-61H,1,6-12,27-29,33-34H2,2-4H3,(H,56,63)
• InChIKey: WJQHSVZAHMGJIR-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 200.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.10
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 3352828) is [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is WJQHSVZAHMGJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61FN4O12/c1-5-29-68-54-49(58(34-36-13-18-38(55)19-14-36)50(62)26-17-35-15-20-39(21-16-35)59(64)65)33-46(57-69-6-2)43-30-37(11-7-9-27-60)42(12-8-10-28-61)51(52(43)54)44-31-41(23-25-47(44)71-54)70-53(63)56-45-24-22-40(66-3)32-48(45)67-4/h5,13-26,30-32,37,42,49,51-52,60-61H,1,6-12,27-29,33-34H2,2-4H3,(H,56,63).

What are the key properties of [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 977.10 g/mol, XLogP of 9.76, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 3352828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).