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

C50H72FN3O9 — CID 5111484

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

methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 5111484) has the molecular formula C50H72FN3O9 and a molecular weight of 878.14 g/mol. Its IUPAC name is methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 5111484
• Molecular Formula: C50H72FN3O9
• Molecular Weight: 878.14 g/mol
• Exact Mass: 877.53
• IUPAC Name: methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32
• InChI: InChI=1S/C50H72FN3O9/c1-5-7-8-9-10-11-12-13-14-17-28-52-48(57)62-39-26-27-44-42(33-39)46-40(21-16-19-30-56)37(20-15-18-29-55)32-41-43(53-60-4)34-45(50(63-44,47(41)46)61-31-6-2)54(49(58)59-3)35-36-22-24-38(51)25-23-36/h6,22-27,32-33,37,40,45-47,55-56H,2,5,7-21,28-31,34-35H2,1,3-4H3,(H,52,57)
• InChIKey: NNISJXSZGZKQIW-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.14
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (CID 5111484) is methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

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

The canonical SMILES for methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1ccc(F)cc1)C(=O)OC)C32.

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

The InChIKey is NNISJXSZGZKQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72FN3O9/c1-5-7-8-9-10-11-12-13-14-17-28-52-48(57)62-39-26-27-44-42(33-39)46-40(21-16-19-30-56)37(20-15-18-29-55)32-41-43(53-60-4)34-45(50(63-44,47(41)46)61-31-6-2)54(49(58)59-3)35-36-22-24-38(51)25-23-36/h6,22-27,32-33,37,40,45-47,55-56H,2,5,7-21,28-31,34-35H2,1,3-4H3,(H,52,57).

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

methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 878.14 g/mol, XLogP of 10.37, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 5111484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).