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

C56H69N3O10 — CID 4270962

About [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-methoxyimino-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 4270962) has the molecular formula C56H69N3O10 and a molecular weight of 944.18 g/mol. Its IUPAC name is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-methoxyimino-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: 4270962
• Molecular Formula: C56H69N3O10
• Molecular Weight: 944.18 g/mol
• Exact Mass: 943.50
• IUPAC Name: [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C56H69N3O10/c1-5-31-67-56-51(59(52(62)28-23-37-15-6-7-16-37)36-40-20-14-19-38-17-8-9-21-43(38)40)35-48(58-66-4)45-32-39(18-10-12-29-60)44(22-11-13-30-61)53(54(45)56)46-33-42(25-27-49(46)69-56)68-55(63)57-47-26-24-41(64-2)34-50(47)65-3/h5,8-9,14,17,19-21,24-27,32-34,37,39,44,51,53-54,60-61H,1,6-7,10-13,15-16,18,22-23,28-31,35-36H2,2-4H3,(H,57,63)
• InChIKey: UXDFOPNBVKLQRK-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.18
LogP ≤ 5	10.73
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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-methoxyimino-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 4270962) is [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-methoxyimino-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-methoxyimino-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(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32.

What is the InChIKey of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 UXDFOPNBVKLQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N3O10/c1-5-31-67-56-51(59(52(62)28-23-37-15-6-7-16-37)36-40-20-14-19-38-17-8-9-21-43(38)40)35-48(58-66-4)45-32-39(18-10-12-29-60)44(22-11-13-30-61)53(54(45)56)46-33-42(25-27-49(46)69-56)68-55(63)57-47-26-24-41(64-2)34-50(47)65-3/h5,8-9,14,17,19-21,24-27,32-34,37,39,44,51,53-54,60-61H,1,6-7,10-13,15-16,18,22-23,28-31,35-36H2,2-4H3,(H,57,63).

What are the key properties of [10-[3-cyclopentylpropanoyl(naphthalen-1-ylmethyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-methoxyimino-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 944.18 g/mol, XLogP of 10.73, 22 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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 4270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).