3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide

C59H72N2O10 — CID 6634804

About 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 6634804) has the molecular formula C59H72N2O10 and a molecular weight of 969.23 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 6634804
• Molecular Formula: C59H72N2O10
• Molecular Weight: 969.23 g/mol
• Exact Mass: 968.52
• IUPAC Name: 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C59H72N2O10/c1-3-32-68-59-54(61(55(65)29-24-40-15-4-5-16-40)38-43-20-14-19-41-17-6-7-21-47(41)43)37-51(60-71-56-23-10-13-33-67-56)49-35-42(18-8-11-30-62)48(22-9-12-31-63)57(58(49)59)50-36-46(26-28-53(50)70-59)69-45-25-27-52(66-2)44(34-45)39-64/h3,6-7,14,17,19-21,25-28,34-36,39-40,42,48,54,56-58,62-63H,1,4-5,8-13,15-16,18,22-24,29-33,37-38H2,2H3/t42-,48+,54-,56?,57+,58+,59+/m0/s1
• InChIKey: STYQKWWTWCAIME-SMVSRSAISA-N
• XLogP: 11.61
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.23
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide (CID 6634804) is 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide?

The canonical SMILES for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is STYQKWWTWCAIME-SMVSRSAISA-N. The full InChI is InChI=1S/C59H72N2O10/c1-3-32-68-59-54(61(55(65)29-24-40-15-4-5-16-40)38-43-20-14-19-41-17-6-7-21-47(41)43)37-51(60-71-56-23-10-13-33-67-56)49-35-42(18-8-11-30-62)48(22-9-12-31-63)57(58(49)59)50-36-46(26-28-53(50)70-59)69-45-25-27-52(66-2)44(34-45)39-64/h3,6-7,14,17,19-21,25-28,34-36,39-40,42,48,54,56-58,62-63H,1,4-5,8-13,15-16,18,22-24,29-33,37-38H2,2H3/t42-,48+,54-,56?,57+,58+,59+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide?

3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 969.23 g/mol, XLogP of 11.61, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 6634804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).