[10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C48H66N4O10 — CID 4041265

About [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 4041265) has the molecular formula C48H66N4O10 and a molecular weight of 859.07 g/mol. Its IUPAC name is [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 4041265
• Molecular Formula: C48H66N4O10
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.48
• IUPAC Name: [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C48H66N4O10/c1-4-25-51(44(55)24-19-33-13-7-8-14-33)43-31-41(50-60-32-34-17-20-36(21-18-34)52(57)58)39-29-35(15-9-11-26-53)38(16-10-12-27-54)45-40-30-37(61-47(56)49-6-3)22-23-42(40)62-48(43,46(39)45)59-28-5-2/h5,17-18,20-23,29-30,33,35,38,43,45-46,53-54H,2,4,6-16,19,24-28,31-32H2,1,3H3,(H,49,56)
• InChIKey: TVXBDMJMJMGTII-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 182.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 4041265) is [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

What is the SMILES notation for [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The canonical SMILES for [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)CCC1CCCC1)C32.

What is the InChIKey of [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is TVXBDMJMJMGTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O10/c1-4-25-51(44(55)24-19-33-13-7-8-14-33)43-31-41(50-60-32-34-17-20-36(21-18-34)52(57)58)39-29-35(15-9-11-26-53)38(16-10-12-27-54)45-40-30-37(61-47(56)49-6-3)22-23-42(40)62-48(43,46(39)45)59-28-5-2/h5,17-18,20-23,29-30,33,35,38,43,45-46,53-54H,2,4,6-16,19,24-28,31-32H2,1,3H3,(H,49,56).

What are the key properties of [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 859.07 g/mol, XLogP of 8.75, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[3-cyclopentylpropanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 4041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).