3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide

C39H58N2O7 — CID 6627361

About 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide (PubChem CID 6627361) has the molecular formula C39H58N2O7 and a molecular weight of 666.90 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide
• PubChem CID: 6627361
• Molecular Formula: C39H58N2O7
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.42
• IUPAC Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide
• SMILES: C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C39H58N2O7/c1-4-20-41(36(45)19-16-27-12-6-7-13-27)35-26-33(40-46-3)31-24-28(14-8-10-21-42)30(15-9-11-22-43)37-32-25-29(44)17-18-34(32)48-39(35,38(31)37)47-23-5-2/h5,17-18,24-25,27-28,30,35,37-38,42-44H,2,4,6-16,19-23,26H2,1,3H3/t28-,30+,35-,37+,38+,39+/m0/s1
• InChIKey: XUFPHQDRDMUVRQ-HCCAKODCSA-N
• XLogP: 6.86
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
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)-4-hydroxy-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-10-yl]-N-propylpropanamide?

The IUPAC name of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide (CID 6627361) is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide.

What is the SMILES notation for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide?

The canonical SMILES for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide is C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide?

The InChIKey is XUFPHQDRDMUVRQ-HCCAKODCSA-N. The full InChI is InChI=1S/C39H58N2O7/c1-4-20-41(36(45)19-16-27-12-6-7-13-27)35-26-33(40-46-3)31-24-28(14-8-10-21-42)30(15-9-11-22-43)37-32-25-29(44)17-18-34(32)48-39(35,38(31)37)47-23-5-2/h5,17-18,24-25,27-28,30,35,37-38,42-44H,2,4,6-16,19-23,26H2,1,3H3/t28-,30+,35-,37+,38+,39+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide?

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]-N-propylpropanamide has a molecular weight of 666.90 g/mol, XLogP of 6.86, 18 rotatable bonds, 3 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)-4-hydroxy-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-10-yl]-N-propylpropanamide is sourced from PubChem (CID 6627361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).