[10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

C55H72FN3O10 — CID 3961860

About [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

[10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3961860) has the molecular formula C55H72FN3O10 and a molecular weight of 954.19 g/mol. Its IUPAC name is [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 3961860
• Molecular Formula: C55H72FN3O10
• Molecular Weight: 954.19 g/mol
• Exact Mass: 953.52
• IUPAC Name: [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C55H72FN3O10/c1-7-30-66-55-49(59(35-37-18-21-39(56)22-19-37)50(62)27-20-36-14-8-9-15-36)34-46(58-69-54(2,3)4)43-31-38(16-10-12-28-60)42(17-11-13-29-61)51(52(43)55)44-32-41(24-26-47(44)68-55)67-53(63)57-45-25-23-40(64-5)33-48(45)65-6/h7,18-19,21-26,31-33,36,38,42,49,51-52,60-61H,1,8-17,20,27-30,34-35H2,2-6H3,(H,57,63)
• InChIKey: LZHJEWNXUOMYLJ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.19
LogP ≤ 5	10.89
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3961860) is [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 LZHJEWNXUOMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H72FN3O10/c1-7-30-66-55-49(59(35-37-18-21-39(56)22-19-37)50(62)27-20-36-14-8-9-15-36)34-46(58-69-54(2,3)4)43-31-38(16-10-12-28-60)42(17-11-13-29-61)51(52(43)55)44-32-41(24-26-47(44)68-55)67-53(63)57-45-25-23-40(64-5)33-48(45)65-6/h7,18-19,21-26,31-33,36,38,42,49,51-52,60-61H,1,8-17,20,27-30,34-35H2,2-6H3,(H,57,63).

What are the key properties of [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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?

[10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 954.19 g/mol, XLogP of 10.89, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[3-cyclopentylpropanoyl-[(4-fluorophenyl)methyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 3961860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).