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

C53H59ClN4O13 — CID 5040153

About 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 5040153) has the molecular formula C53H59ClN4O13 and a molecular weight of 995.52 g/mol. Its IUPAC name is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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: 5040153
• Molecular Formula: C53H59ClN4O13
• Molecular Weight: 995.52 g/mol
• Exact Mass: 994.38
• IUPAC Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32
• InChI: InChI=1S/C53H59ClN4O13/c1-2-25-68-53-48(57(52(62)65-26-22-54)32-37-16-20-46-47(27-37)67-34-66-46)30-44(56-69-33-36-14-17-39(18-15-36)58(63)64)42-28-38(12-6-8-23-59)41(13-7-9-24-60)49(50(42)53)43-29-40(19-21-45(43)71-53)70-51(61)55-31-35-10-4-3-5-11-35/h2-5,10-11,14-21,27-29,38,41,48-50,59-60H,1,6-9,12-13,22-26,30-34H2,(H,55,61)
• InChIKey: XBMMRERCZUGGML-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 209.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.52
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 5040153) is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 XBMMRERCZUGGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59ClN4O13/c1-2-25-68-53-48(57(52(62)65-26-22-54)32-37-16-20-46-47(27-37)67-34-66-46)30-44(56-69-33-36-14-17-39(18-15-36)58(63)64)42-28-38(12-6-8-23-59)41(13-7-9-24-60)49(50(42)53)43-29-40(19-21-45(43)71-53)70-51(61)55-31-35-10-4-3-5-11-35/h2-5,10-11,14-21,27-29,38,41,48-50,59-60H,1,6-9,12-13,22-26,30-34H2,(H,55,61).

What are the key properties of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 995.52 g/mol, XLogP of 9.32, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 5040153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).