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

C48H57ClN2O12 — CID 5024278

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

2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 5024278) has the molecular formula C48H57ClN2O12 and a molecular weight of 889.44 g/mol. Its IUPAC name is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 5024278
• Molecular Formula: C48H57ClN2O12
• Molecular Weight: 889.44 g/mol
• Exact Mass: 888.36
• IUPAC Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32
• InChI: InChI=1S/C48H57ClN2O12/c1-4-21-60-48-44(51(47(55)57-22-18-49)28-31-12-15-42-43(23-31)59-30-58-42)27-39(50-61-5-2)37-25-32(10-6-8-19-52)36(11-7-9-20-53)45(46(37)48)38-26-35(14-17-41(38)63-48)62-34-13-16-40(56-3)33(24-34)29-54/h4,12-17,23-26,29,32,36,44-46,52-53H,1,5-11,18-22,27-28,30H2,2-3H3
• InChIKey: TWKOZINDFINLJK-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 164.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.44
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 5024278) is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

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

The canonical SMILES for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32.

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

The InChIKey is TWKOZINDFINLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN2O12/c1-4-21-60-48-44(51(47(55)57-22-18-49)28-31-12-15-42-43(23-31)59-30-58-42)27-39(50-61-5-2)37-25-32(10-6-8-19-52)36(11-7-9-20-53)45(46(37)48)38-26-35(14-17-41(38)63-48)62-34-13-16-40(56-3)33(24-34)29-54/h4,12-17,23-26,29,32,36,44-46,52-53H,1,5-11,18-22,27-28,30H2,2-3H3.

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

2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 889.44 g/mol, XLogP of 8.56, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 5024278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).