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

C53H76N4O10 — CID 3395874

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

[15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 3395874) has the molecular formula C53H76N4O10 and a molecular weight of 929.21 g/mol. Its IUPAC name is [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 3395874
• Molecular Formula: C53H76N4O10
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.56
• IUPAC Name: [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C53H76N4O10/c1-5-8-9-10-11-12-13-14-15-18-31-54-52(61)66-42-28-29-47-45(37-42)50-43(22-17-20-34-59)40(21-16-19-33-58)36-44-46(55-64-4)38-48(53(67-47,51(44)50)65-35-7-3)56(32-6-2)49(60)30-25-39-23-26-41(27-24-39)57(62)63/h7,23-30,36-37,40,43,48,50-51,58-59H,3,5-6,8-22,31-35,38H2,1-2,4H3,(H,54,61)
• InChIKey: BUERWYJAXYHROI-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 182.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 3395874) is [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

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

The canonical SMILES for [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

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

The InChIKey is BUERWYJAXYHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N4O10/c1-5-8-9-10-11-12-13-14-15-18-31-54-52(61)66-42-28-29-47-45(37-42)50-43(22-17-20-34-59)40(21-16-19-33-58)36-44-46(55-64-4)38-48(53(67-47,51(44)50)65-35-7-3)56(32-6-2)49(60)30-25-39-23-26-41(27-24-39)57(62)63/h7,23-30,36-37,40,43,48,50-51,58-59H,3,5-6,8-22,31-35,38H2,1-2,4H3,(H,54,61).

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

[15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 929.21 g/mol, XLogP of 10.82, 30 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 3395874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).