2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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

C53H58ClN3O14 — CID 6634191

About 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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 6634191) has the molecular formula C53H58ClN3O14 and a molecular weight of 996.51 g/mol. Its IUPAC name is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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: 6634191
• Molecular Formula: C53H58ClN3O14
• Molecular Weight: 996.51 g/mol
• Exact Mass: 995.36
• IUPAC Name: 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)[C@H]32
• InChI: InChI=1S/C53H58ClN3O14/c1-3-23-68-53-49(56(52(61)65-24-20-54)30-35-12-17-47-48(25-35)67-33-66-47)29-44(55-69-32-34-10-13-38(14-11-34)57(62)63)42-27-36(8-4-6-21-58)41(9-5-7-22-59)50(51(42)53)43-28-40(16-19-46(43)71-53)70-39-15-18-45(64-2)37(26-39)31-60/h3,10-19,25-28,31,36,41,49-51,58-59H,1,4-9,20-24,29-30,32-33H2,2H3/t36-,41+,49-,50+,51+,53+/m0/s1
• InChIKey: MTOYWKLXYMZZHD-FDXJLTTDSA-N
• XLogP: 9.65
• TPSA: 207.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.51
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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 6634191) is 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCl)[C@H]32.

What is the InChIKey of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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 MTOYWKLXYMZZHD-FDXJLTTDSA-N. The full InChI is InChI=1S/C53H58ClN3O14/c1-3-23-68-53-49(56(52(61)65-24-20-54)30-35-12-17-47-48(25-35)67-33-66-47)29-44(55-69-32-34-10-13-38(14-11-34)57(62)63)42-27-36(8-4-6-21-58)41(9-5-7-22-59)50(51(42)53)43-28-40(16-19-46(43)71-53)70-39-15-18-45(64-2)37(26-39)31-60/h3,10-19,25-28,31,36,41,49-51,58-59H,1,4-9,20-24,29-30,32-33H2,2H3/t36-,41+,49-,50+,51+,53+/m0/s1.

What are the key properties of 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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 996.51 g/mol, XLogP of 9.65, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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 6634191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).