2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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

C54H62ClFN2O9 — CID 6635085

About 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 6635085) has the molecular formula C54H62ClFN2O9 and a molecular weight of 937.55 g/mol. Its IUPAC name is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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: 6635085
• Molecular Formula: C54H62ClFN2O9
• Molecular Weight: 937.55 g/mol
• Exact Mass: 936.41
• IUPAC Name: 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCCCl)[C@H]32
• InChI: InChI=1S/C54H62ClFN2O9/c1-2-30-64-54-49(58(53(61)63-32-27-55)36-37-17-21-41(56)22-18-37)35-47(57-67-50-16-8-11-31-62-50)45-33-40(14-6-9-28-59)44(15-7-10-29-60)51(52(45)54)46-34-43(25-26-48(46)66-54)65-42-23-19-39(20-24-42)38-12-4-3-5-13-38/h2-5,12-13,17-26,33-34,40,44,49-52,59-60H,1,6-11,14-16,27-32,35-36H2/t40-,44+,49-,50?,51+,52+,54+/m0/s1
• InChIKey: QZFKURTXSLMZGJ-BMFDWYKQSA-N
• XLogP: 11.32
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.55
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 6635085) is 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCCCl)[C@H]32.

What is the InChIKey of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 QZFKURTXSLMZGJ-BMFDWYKQSA-N. The full InChI is InChI=1S/C54H62ClFN2O9/c1-2-30-64-54-49(58(53(61)63-32-27-55)36-37-17-21-41(56)22-18-37)35-47(57-67-50-16-8-11-31-62-50)45-33-40(14-6-9-28-59)44(15-7-10-29-60)51(52(45)54)46-34-43(25-26-48(46)66-54)65-42-23-19-39(20-24-42)38-12-4-3-5-13-38/h2-5,12-13,17-26,33-34,40,44,49-52,59-60H,1,6-11,14-16,27-32,35-36H2/t40-,44+,49-,50?,51+,52+,54+/m0/s1.

What are the key properties of 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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?

2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 937.55 g/mol, XLogP of 11.32, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-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 6635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).