(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

C50H56N4O12S — CID 6630468

About (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (PubChem CID 6630468) has the molecular formula C50H56N4O12S and a molecular weight of 937.08 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• PubChem CID: 6630468
• Molecular Formula: C50H56N4O12S
• Molecular Weight: 937.08 g/mol
• Exact Mass: 936.36
• IUPAC Name: (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OCCSc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C50H56N4O12S/c1-3-27-63-50-46(52(2)49(57)65-38-21-19-37(20-22-38)54(60)61)32-44(51-64-33-34-15-17-36(18-16-34)53(58)59)42-30-35(11-7-9-25-55)41(14-8-10-26-56)47(48(42)50)43-31-39(23-24-45(43)66-50)62-28-29-67-40-12-5-4-6-13-40/h3-6,12-13,15-24,30-31,35,41,46-48,55-56H,1,7-11,14,25-29,32-33H2,2H3/t35-,41+,46-,47+,48+,50+/m0/s1
• InChIKey: ZIEONBHPBABXSD-WVYNWYALSA-N
• XLogP: 9.64
• TPSA: 205.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.08
LogP ≤ 5	9.64
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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The IUPAC name of (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (CID 6630468) is (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

What is the SMILES notation for (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The canonical SMILES for (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is C=CCO[C@@]12Oc3ccc(OCCSc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]32.

What is the InChIKey of (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The InChIKey is ZIEONBHPBABXSD-WVYNWYALSA-N. The full InChI is InChI=1S/C50H56N4O12S/c1-3-27-63-50-46(52(2)49(57)65-38-21-19-37(20-22-38)54(60)61)32-44(51-64-33-34-15-17-36(18-16-34)53(58)59)42-30-35(11-7-9-25-55)41(14-8-10-26-56)47(48(42)50)43-31-39(23-24-45(43)66-50)62-28-29-67-40-12-5-4-6-13-40/h3-6,12-13,15-24,30-31,35,41,46-48,55-56H,1,7-11,14,25-29,32-33H2,2H3/t35-,41+,46-,47+,48+,50+/m0/s1.

What are the key properties of (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate has a molecular weight of 937.08 g/mol, XLogP of 9.64, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is sourced from PubChem (CID 6630468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).