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

C56H59N3O12S — CID 4666158

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

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 4666158) has the molecular formula C56H59N3O12S and a molecular weight of 998.16 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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: 4666158
• Molecular Formula: C56H59N3O12S
• Molecular Weight: 998.16 g/mol
• Exact Mass: 997.38
• IUPAC Name: (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C56H59N3O12S/c1-3-29-67-56-52(58(34-38-15-25-50-51(30-38)66-36-65-50)55(62)70-42-18-16-40(17-19-42)59(63)64)33-48(57-68-35-37-11-5-4-6-12-37)46-31-39(13-7-9-27-60)45(14-8-10-28-61)53(54(46)56)47-32-43(22-26-49(47)71-56)69-41-20-23-44(72-2)24-21-41/h3-6,11-12,15-26,30-32,39,45,52-54,60-61H,1,7-10,13-14,27-29,33-36H2,2H3
• InChIKey: KSDFMHYOWCBFCW-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 180.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4666158) is (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 KSDFMHYOWCBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59N3O12S/c1-3-29-67-56-52(58(34-38-15-25-50-51(30-38)66-36-65-50)55(62)70-42-18-16-40(17-19-42)59(63)64)33-48(57-68-35-37-11-5-4-6-12-37)46-31-39(13-7-9-27-60)45(14-8-10-28-61)53(54(46)56)47-32-43(22-26-49(47)71-56)69-41-20-23-44(72-2)24-21-41/h3-6,11-12,15-26,30-32,39,45,52-54,60-61H,1,7-10,13-14,27-29,33-36H2,2H3.

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

(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 998.16 g/mol, XLogP of 11.37, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-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 4666158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).