[10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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

C57H71N3O10 — CID 3584294

About [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 3584294) has the molecular formula C57H71N3O10 and a molecular weight of 958.21 g/mol. Its IUPAC name is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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: 3584294
• Molecular Formula: C57H71N3O10
• Molecular Weight: 958.21 g/mol
• Exact Mass: 957.51
• IUPAC Name: [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C57H71N3O10/c1-5-32-67-57-52(60(53(63)29-24-38-16-7-8-17-38)37-41-21-15-20-39-18-9-10-22-44(39)41)36-49(59-68-6-2)46-33-40(19-11-13-30-61)45(23-12-14-31-62)54(55(46)57)47-34-43(26-28-50(47)70-57)69-56(64)58-48-27-25-42(65-3)35-51(48)66-4/h5,9-10,15,18,20-22,25-28,33-35,38,40,45,52,54-55,61-62H,1,6-8,11-14,16-17,19,23-24,29-32,36-37H2,2-4H3,(H,58,64)
• InChIKey: PBKHOUYBHXWAPX-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.21
LogP ≤ 5	11.12
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 3584294) is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32.

What is the InChIKey of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 PBKHOUYBHXWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71N3O10/c1-5-32-67-57-52(60(53(63)29-24-38-16-7-8-17-38)37-41-21-15-20-39-18-9-10-22-44(39)41)36-49(59-68-6-2)46-33-40(19-11-13-30-61)45(23-12-14-31-62)54(55(46)57)47-34-43(26-28-50(47)70-57)69-56(64)58-48-27-25-42(65-3)35-51(48)66-4/h5,9-10,15,18,20-22,25-28,33-35,38,40,45,52,54-55,61-62H,1,6-8,11-14,16-17,19,23-24,29-32,36-37H2,2-4H3,(H,58,64).

What are the key properties of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 958.21 g/mol, XLogP of 11.12, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)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 3584294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).