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

C55H62N2O7S — CID 6629768

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide (PubChem CID 6629768) has the molecular formula C55H62N2O7S and a molecular weight of 895.18 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide
• PubChem CID: 6629768
• Molecular Formula: C55H62N2O7S
• Molecular Weight: 895.18 g/mol
• Exact Mass: 894.43
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C55H62N2O7S/c1-4-29-57(54(60)42-22-21-39-17-9-10-18-40(39)33-42)51-36-49(56-62-37-38-15-7-6-8-16-38)47-34-41(19-11-13-30-58)46(20-12-14-31-59)52-48-35-44(63-43-23-26-45(65-3)27-24-43)25-28-50(48)64-55(51,53(47)52)61-32-5-2/h5-10,15-18,21-28,33-35,41,46,51-53,58-59H,2,4,11-14,19-20,29-32,36-37H2,1,3H3/t41-,46+,51-,52+,53+,55+/m0/s1
• InChIKey: CQWJRHUMAZDUDL-WIOKPBAOSA-N
• XLogP: 11.74
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.18
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide (CID 6629768) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4ccccc4c1)[C@H]32.

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

The InChIKey is CQWJRHUMAZDUDL-WIOKPBAOSA-N. The full InChI is InChI=1S/C55H62N2O7S/c1-4-29-57(54(60)42-22-21-39-17-9-10-18-40(39)33-42)51-36-49(56-62-37-38-15-7-6-8-16-38)47-34-41(19-11-13-30-58)46(20-12-14-31-59)52-48-35-44(63-43-23-26-45(65-3)27-24-43)25-28-50(48)64-55(51,53(47)52)61-32-5-2/h5-10,15-18,21-28,33-35,41,46,51-53,58-59H,2,4,11-14,19-20,29-32,36-37H2,1,3H3/t41-,46+,51-,52+,53+,55+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide has a molecular weight of 895.18 g/mol, XLogP of 11.74, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide is sourced from PubChem (CID 6629768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).