2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

C50H59ClN2O8S — CID 3878805

About 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3878805) has the molecular formula C50H59ClN2O8S and a molecular weight of 883.55 g/mol. Its IUPAC name is 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 3878805
• Molecular Formula: C50H59ClN2O8S
• Molecular Weight: 883.55 g/mol
• Exact Mass: 882.37
• IUPAC Name: 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OCCCl)C32
• InChI: InChI=1S/C50H59ClN2O8S/c1-3-27-60-50-46(53(49(56)59-28-24-51)34-37-17-13-16-35-14-7-8-20-40(35)37)33-44(52-57-2)42-31-36(15-9-11-25-54)41(21-10-12-26-55)47(48(42)50)43-32-38(22-23-45(43)61-50)58-29-30-62-39-18-5-4-6-19-39/h3-8,13-14,16-20,22-23,31-32,36,41,46-48,54-55H,1,9-12,15,21,24-30,33-34H2,2H3
• InChIKey: IJZOLNKDFIPOJM-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.55
LogP ≤ 5	10.15
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-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (CID 3878805) is 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is IJZOLNKDFIPOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClN2O8S/c1-3-27-60-50-46(53(49(56)59-28-24-51)34-37-17-13-16-35-14-7-8-20-40(35)37)33-44(52-57-2)42-31-36(15-9-11-25-54)41(21-10-12-26-55)47(48(42)50)43-32-38(22-23-45(43)61-50)58-29-30-62-39-18-5-4-6-19-39/h3-8,13-14,16-20,22-23,31-32,36,41,46-48,54-55H,1,9-12,15,21,24-30,33-34H2,2H3.

What are the key properties of 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 883.55 g/mol, XLogP of 10.15, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3878805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).