2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C49H61ClN4O13 — CID 4233739

About 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 4233739) has the molecular formula C49H61ClN4O13 and a molecular weight of 949.49 g/mol. Its IUPAC name is 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 4233739
• Molecular Formula: C49H61ClN4O13
• Molecular Weight: 949.49 g/mol
• Exact Mass: 948.39
• IUPAC Name: 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCOCCO)C(=O)OCCCl)C32
• InChI: InChI=1S/C49H61ClN4O13/c1-2-25-64-49-44(53(21-27-62-28-24-57)48(59)63-26-20-50)31-42(52-65-33-35-14-16-37(17-15-35)54(60)61)40-29-36(12-6-8-22-55)39(13-7-9-23-56)45(46(40)49)41-30-38(18-19-43(41)67-49)66-47(58)51-32-34-10-4-3-5-11-34/h2-5,10-11,14-19,29-30,36,39,44-46,55-57H,1,6-9,12-13,20-28,31-33H2,(H,51,58)
• InChIKey: IYNCMKQQEMOXFE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 220.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.49
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 4233739) is 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCOCCO)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is IYNCMKQQEMOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61ClN4O13/c1-2-25-64-49-44(53(21-27-62-28-24-57)48(59)63-26-20-50)31-42(52-65-33-35-14-16-37(17-15-35)54(60)61)40-29-36(12-6-8-22-55)39(13-7-9-23-56)45(46(40)49)41-30-38(18-19-43(41)67-49)66-47(58)51-32-34-10-4-3-5-11-34/h2-5,10-11,14-19,29-30,36,39,44-46,55-57H,1,6-9,12-13,20-28,31-33H2,(H,51,58).

What are the key properties of 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 949.49 g/mol, XLogP of 7.40, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[4-(benzylcarbamoyloxy)-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-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 4233739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).