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

C54H63N3O9S — CID 6633927

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 6633927) has the molecular formula C54H63N3O9S and a molecular weight of 930.18 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• PubChem CID: 6633927
• Molecular Formula: C54H63N3O9S
• Molecular Weight: 930.18 g/mol
• Exact Mass: 929.43
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCCSc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C54H63N3O9S/c1-2-29-64-54-50(57(25-30-62-31-28-60)53(61)41-21-19-39(37-55)20-22-41)36-48(56-65-38-40-13-5-3-6-14-40)46-34-42(15-9-11-26-58)45(18-10-12-27-59)51(52(46)54)47-35-43(23-24-49(47)66-54)63-32-33-67-44-16-7-4-8-17-44/h2-8,13-14,16-17,19-24,34-35,42,45,50-52,58-60H,1,9-12,15,18,25-33,36,38H2/t42-,45+,50-,51+,52+,54+/m0/s1
• InChIKey: SFBXZSUDBAGQIV-AHVOJDQWSA-N
• XLogP: 8.71
• TPSA: 163.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.18
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 6633927) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is C=CCO[C@@]12Oc3ccc(OCCSc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32.

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

The InChIKey is SFBXZSUDBAGQIV-AHVOJDQWSA-N. The full InChI is InChI=1S/C54H63N3O9S/c1-2-29-64-54-50(57(25-30-62-31-28-60)53(61)41-21-19-39(37-55)20-22-41)36-48(56-65-38-40-13-5-3-6-14-40)46-34-42(15-9-11-26-58)45(18-10-12-27-59)51(52(46)54)47-35-43(23-24-49(47)66-54)63-32-33-67-44-16-7-4-8-17-44/h2-8,13-14,16-17,19-24,34-35,42,45,50-52,58-60H,1,9-12,15,18,25-33,36,38H2/t42-,45+,50-,51+,52+,54+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 930.18 g/mol, XLogP of 8.71, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 6633927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).