[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C46H63N3O12 — CID 4596457

About [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 4596457) has the molecular formula C46H63N3O12 and a molecular weight of 850.02 g/mol. Its IUPAC name is [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 4596457
• Molecular Formula: C46H63N3O12
• Molecular Weight: 850.02 g/mol
• Exact Mass: 849.44
• IUPAC Name: [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)C1CC1)C32
• InChI: InChI=1S/C46H63N3O12/c1-5-23-58-46-41(49(19-24-57-25-22-52)44(53)30-13-14-30)29-38(48-59-6-2)35-26-31(11-7-9-20-50)34(12-8-10-21-51)42(43(35)46)36-27-33(16-18-39(36)61-46)60-45(54)47-37-17-15-32(55-3)28-40(37)56-4/h5,15-18,26-28,30-31,34,41-43,50-52H,1,6-14,19-25,29H2,2-4H3,(H,47,54)
• InChIKey: APAAWLGMWXYGMC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 187.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.02
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 4596457) is [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)C1CC1)C32.

What is the InChIKey of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is APAAWLGMWXYGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N3O12/c1-5-23-58-46-41(49(19-24-57-25-22-52)44(53)30-13-14-30)29-38(48-59-6-2)35-26-31(11-7-9-20-50)34(12-8-10-21-51)42(43(35)46)36-27-33(16-18-39(36)61-46)60-45(54)47-37-17-15-32(55-3)28-40(37)56-4/h5,15-18,26-28,30-31,34,41-43,50-52H,1,6-14,19-25,29H2,2-4H3,(H,47,54).

What are the key properties of [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 850.02 g/mol, XLogP of 6.22, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[cyclopropanecarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 4596457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).