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

C47H62ClN3O11 — CID 4309152

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

2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate (PubChem CID 4309152) has the molecular formula C47H62ClN3O11 and a molecular weight of 880.48 g/mol. Its IUPAC name is 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate
• PubChem CID: 4309152
• Molecular Formula: C47H62ClN3O11
• Molecular Weight: 880.48 g/mol
• Exact Mass: 879.41
• IUPAC Name: 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32
• InChI: InChI=1S/C47H62ClN3O11/c1-2-22-60-47-42(51(46(54)57-24-16-48)30-32-12-14-40-41(26-32)59-31-58-40)29-38(49-62-43-11-5-8-23-56-43)36-27-33(9-3-6-20-52)35(10-4-7-21-53)44(45(36)47)37-28-34(13-15-39(37)61-47)55-25-19-50-17-18-50/h2,12-15,26-28,33,35,42-45,52-53H,1,3-11,16-25,29-31H2
• InChIKey: XCLIXWYJUSUFIV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 149.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.48
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate?

The IUPAC name of 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate (CID 4309152) is 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate.

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

The canonical SMILES for 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32.

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

The InChIKey is XCLIXWYJUSUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62ClN3O11/c1-2-22-60-47-42(51(46(54)57-24-16-48)30-32-12-14-40-41(26-32)59-31-58-40)29-38(49-62-43-11-5-8-23-56-43)36-27-33(9-3-6-20-52)35(10-4-7-21-53)44(45(36)47)37-28-34(13-15-39(37)61-47)55-25-19-50-17-18-50/h2,12-15,26-28,33,35,42-45,52-53H,1,3-11,16-25,29-31H2.

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

2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate has a molecular weight of 880.48 g/mol, XLogP of 7.15, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate is sourced from PubChem (CID 4309152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).