2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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

C40H51ClN2O10 — CID 4268134

About 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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-hydroxy-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 4268134) has the molecular formula C40H51ClN2O10 and a molecular weight of 755.30 g/mol. Its IUPAC name is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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-hydroxy-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: 4268134
• Molecular Formula: C40H51ClN2O10
• Molecular Weight: 755.30 g/mol
• Exact Mass: 754.32
• IUPAC Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32
• InChI: InChI=1S/C40H51ClN2O10/c1-3-18-51-40-36(43(39(47)48-19-15-41)24-26-11-13-34-35(20-26)50-25-49-34)23-32(42-52-4-2)30-21-27(9-5-7-16-44)29(10-6-8-17-45)37(38(30)40)31-22-28(46)12-14-33(31)53-40/h3,11-14,20-22,27,29,36-38,44-46H,1,4-10,15-19,23-25H2,2H3
• InChIKey: GHMABBIRDXZNCO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.30
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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-hydroxy-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 4268134) is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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-hydroxy-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-hydroxy-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(O)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-hydroxy-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 GHMABBIRDXZNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClN2O10/c1-3-18-51-40-36(43(39(47)48-19-15-41)24-26-11-13-34-35(20-26)50-25-49-34)23-32(42-52-4-2)30-21-27(9-5-7-16-44)29(10-6-8-17-45)37(38(30)40)31-22-28(46)12-14-33(31)53-40/h3,11-14,20-22,27,29,36-38,44-46H,1,4-10,15-19,23-25H2,2H3.

What are the key properties of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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-hydroxy-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 755.30 g/mol, XLogP of 6.65, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-hydroxy-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 4268134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).