2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate

C43H58ClN3O11 — CID 3581444

About 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate

2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate (PubChem CID 3581444) has the molecular formula C43H58ClN3O11 and a molecular weight of 828.40 g/mol. Its IUPAC name is 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate
• PubChem CID: 3581444
• Molecular Formula: C43H58ClN3O11
• Molecular Weight: 828.40 g/mol
• Exact Mass: 827.38
• IUPAC Name: 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCCCl)C32
• InChI: InChI=1S/C43H58ClN3O11/c1-6-19-47(42(51)55-23-18-44)38-27-35(46-54-5)32-24-28(12-8-10-20-48)31(13-9-11-21-49)39-33-25-30(15-17-36(33)58-43(38,40(32)39)56-22-7-2)57-41(50)45-34-16-14-29(52-3)26-37(34)53-4/h7,14-17,24-26,28,31,38-40,48-49H,2,6,8-13,18-23,27H2,1,3-5H3,(H,45,50)
• InChIKey: DQOFAPCESYLZJF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.40
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate?

The IUPAC name of 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate (CID 3581444) is 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate.

What is the SMILES notation for 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate?

The canonical SMILES for 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate?

The InChIKey is DQOFAPCESYLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58ClN3O11/c1-6-19-47(42(51)55-23-18-44)38-27-35(46-54-5)32-24-28(12-8-10-20-48)31(13-9-11-21-49)39-33-25-30(15-17-36(33)58-43(38,40(32)39)56-22-7-2)57-41(50)45-34-16-14-29(52-3)26-37(34)53-4/h7,14-17,24-26,28,31,38-40,48-49H,2,6,8-13,18-23,27H2,1,3-5H3,(H,45,50).

What are the key properties of 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate?

2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate has a molecular weight of 828.40 g/mol, XLogP of 7.67, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-propylcarbamate is sourced from PubChem (CID 3581444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).