[10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

C60H75N3O11 — CID 3644846

About [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3644846) has the molecular formula C60H75N3O11 and a molecular weight of 1014.27 g/mol. Its IUPAC name is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 3644846
• Molecular Formula: C60H75N3O11
• Molecular Weight: 1014.27 g/mol
• Exact Mass: 1013.54
• IUPAC Name: [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C60H75N3O11/c1-4-33-71-60-54(63(55(66)30-25-40-16-5-6-17-40)39-43-21-15-20-41-18-7-8-22-46(41)43)38-51(62-74-56-24-11-14-34-70-56)48-35-42(19-9-12-31-64)47(23-10-13-32-65)57(58(48)60)49-36-45(27-29-52(49)73-60)72-59(67)61-50-28-26-44(68-2)37-53(50)69-3/h4,7-8,15,18,20-22,26-29,35-37,40,42,47,54,56-58,64-65H,1,5-6,9-14,16-17,19,23-25,30-34,38-39H2,2-3H3,(H,61,67)
• InChIKey: BVYQPADKRJABME-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.27
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3644846) is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32.

What is the InChIKey of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 BVYQPADKRJABME-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75N3O11/c1-4-33-71-60-54(63(55(66)30-25-40-16-5-6-17-40)39-43-21-15-20-41-18-7-8-22-46(41)43)38-51(62-74-56-24-11-14-34-70-56)48-35-42(19-9-12-31-64)47(23-10-13-32-65)57(58(48)60)49-36-45(27-29-52(49)73-60)72-59(67)61-50-28-26-44(68-2)37-53(50)69-3/h4,7-8,15,18,20-22,26-29,35-37,40,42,47,54,56-58,64-65H,1,5-6,9-14,16-17,19,23-25,30-34,38-39H2,2-3H3,(H,61,67).

What are the key properties of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 1014.27 g/mol, XLogP of 11.63, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).