[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C49H59N5O11S — CID 5195568

About [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 5195568) has the molecular formula C49H59N5O11S and a molecular weight of 926.10 g/mol. Its IUPAC name is [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 5195568
• Molecular Formula: C49H59N5O11S
• Molecular Weight: 926.10 g/mol
• Exact Mass: 925.39
• IUPAC Name: [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32
• InChI: InChI=1S/C49H59N5O11S/c1-4-25-53(66(60,61)43-17-11-14-34-15-12-24-51-47(34)43)44-31-41(52-63-32-33-18-20-36(21-19-33)54(58)59)39-29-35(13-7-9-26-55)38(16-8-10-27-56)45-40-30-37(64-48(57)50-6-3)22-23-42(40)65-49(44,46(39)45)62-28-5-2/h5,11-12,14-15,17-24,29-30,35,38,44-46,55-56H,2,4,6-10,13,16,25-28,31-32H2,1,3H3,(H,50,57)
• InChIKey: POIPOGRZXQCKKA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 212.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.10
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 5195568) is [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

What is the SMILES notation for [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The canonical SMILES for [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)S(=O)(=O)c1cccc4cccnc14)C32.

What is the InChIKey of [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is POIPOGRZXQCKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N5O11S/c1-4-25-53(66(60,61)43-17-11-14-34-15-12-24-51-47(34)43)44-31-41(52-63-32-33-18-20-36(21-19-33)54(58)59)39-29-35(13-7-9-26-55)38(16-8-10-27-56)45-40-30-37(64-48(57)50-6-3)22-23-42(40)65-49(44,46(39)45)62-28-5-2/h5,11-12,14-15,17-24,29-30,35,38,44-46,55-56H,2,4,6-10,13,16,25-28,31-32H2,1,3H3,(H,50,57).

What are the key properties of [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 926.10 g/mol, XLogP of 8.19, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 5195568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).