3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide

C50H64N2O7 — CID 6628827

About 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide (PubChem CID 6628827) has the molecular formula C50H64N2O7 and a molecular weight of 805.07 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide
• PubChem CID: 6628827
• Molecular Formula: C50H64N2O7
• Molecular Weight: 805.07 g/mol
• Exact Mass: 804.47
• IUPAC Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C50H64N2O7/c1-4-31-56-50-46(52(3)47(55)28-21-35-15-9-10-16-35)34-44(51-57-5-2)42-32-38(19-11-13-29-53)41(20-12-14-30-54)48(49(42)50)43-33-40(26-27-45(43)59-50)58-39-24-22-37(23-25-39)36-17-7-6-8-18-36/h4,6-8,17-18,22-27,32-33,35,38,41,46,48-49,53-54H,1,5,9-16,19-21,28-31,34H2,2-3H3/t38-,41+,46-,48+,49+,50+/m0/s1
• InChIKey: MBEYYLXPJPRPTD-CNKVSOPXSA-N
• XLogP: 10.23
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.07
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide?

The IUPAC name of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide (CID 6628827) is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide.

What is the SMILES notation for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide?

The canonical SMILES for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide?

The InChIKey is MBEYYLXPJPRPTD-CNKVSOPXSA-N. The full InChI is InChI=1S/C50H64N2O7/c1-4-31-56-50-46(52(3)47(55)28-21-35-15-9-10-16-35)34-44(51-57-5-2)42-32-38(19-11-13-29-53)41(20-12-14-30-54)48(49(42)50)43-33-40(26-27-45(43)59-50)58-39-24-22-37(23-25-39)36-17-7-6-8-18-36/h4,6-8,17-18,22-27,32-33,35,38,41,46,48-49,53-54H,1,5,9-16,19-21,28-31,34H2,2-3H3/t38-,41+,46-,48+,49+,50+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide?

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide has a molecular weight of 805.07 g/mol, XLogP of 10.23, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylpropanamide is sourced from PubChem (CID 6628827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).