N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide

C48H54N2O7S — CID 6628377

About N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide

N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide (PubChem CID 6628377) has the molecular formula C48H54N2O7S and a molecular weight of 803.03 g/mol. Its IUPAC name is N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide
• PubChem CID: 6628377
• Molecular Formula: C48H54N2O7S
• Molecular Weight: 803.03 g/mol
• Exact Mass: 802.37
• IUPAC Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1Sc1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C48H54N2O7S/c1-4-28-55-48-45(58-39-23-18-36(19-24-39)49-32(2)53)31-43(50-54-3)41-29-35(14-8-10-26-51)40(15-9-11-27-52)46(47(41)48)42-30-38(22-25-44(42)57-48)56-37-20-16-34(17-21-37)33-12-6-5-7-13-33/h4-7,12-13,16-25,29-30,35,40,45-47,51-52H,1,8-11,14-15,26-28,31H2,2-3H3,(H,49,53)/t35-,40+,45-,46+,47+,48+/m0/s1
• InChIKey: TUSQUCRVYYRVRB-OPTPGCCESA-N
• XLogP: 10.16
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.03
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
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-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide (CID 6628377) is N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1Sc1ccc(NC(C)=O)cc1)[C@H]32.

What is the InChIKey of N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide?

The InChIKey is TUSQUCRVYYRVRB-OPTPGCCESA-N. The full InChI is InChI=1S/C48H54N2O7S/c1-4-28-55-48-45(58-39-23-18-36(19-24-39)49-32(2)53)31-43(50-54-3)41-29-35(14-8-10-26-51)40(15-9-11-27-52)46(47(41)48)42-30-38(22-25-44(42)57-48)56-37-20-16-34(17-21-37)33-12-6-5-7-13-33/h4-7,12-13,16-25,29-30,35,40,45-47,51-52H,1,8-11,14-15,26-28,31H2,2-3H3,(H,49,53)/t35-,40+,45-,46+,47+,48+/m0/s1.

What are the key properties of N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide?

N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide has a molecular weight of 803.03 g/mol, XLogP of 10.16, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 6628377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).