(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C48H62N4O10 — CID 3958214

About (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 3958214) has the molecular formula C48H62N4O10 and a molecular weight of 855.04 g/mol. Its IUPAC name is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 3958214
• Molecular Formula: C48H62N4O10
• Molecular Weight: 855.04 g/mol
• Exact Mass: 854.45
• IUPAC Name: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C48H62N4O10/c1-7-24-51(46(55)60-36-20-18-35(19-21-36)52(56)57)43-30-41(50-62-47(4,5)6)39-28-33(15-9-11-25-53)38(17-10-12-26-54)44-40-29-37(58-31-34-16-13-14-32(3)49-34)22-23-42(40)61-48(43,45(39)44)59-27-8-2/h8,13-14,16,18-23,28-29,33,38,43-45,53-54H,2,7,9-12,15,17,24-27,30-31H2,1,3-6H3
• InChIKey: XDVHVSBLGXJXGP-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 175.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.04
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 3958214) is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

What is the SMILES notation for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The canonical SMILES for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The InChIKey is XDVHVSBLGXJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O10/c1-7-24-51(46(55)60-36-20-18-35(19-21-36)52(56)57)43-30-41(50-62-47(4,5)6)39-28-33(15-9-11-25-53)38(17-10-12-26-54)44-40-29-37(58-31-34-16-13-14-32(3)49-34)22-23-42(40)61-48(43,45(39)44)59-27-8-2/h8,13-14,16,18-23,28-29,33,38,43-45,53-54H,2,7,9-12,15,17,24-27,30-31H2,1,3-6H3.

What are the key properties of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 855.04 g/mol, XLogP of 9.22, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 3958214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).