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-methyl-1,3-benzodioxole-5-carboxamide

C50H56N2O9S — CID 6630038

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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 6630038) has the molecular formula C50H56N2O9S and a molecular weight of 861.07 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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6630038
• Molecular Formula: C50H56N2O9S
• Molecular Weight: 861.07 g/mol
• Exact Mass: 860.37
• 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-methyl-1,3-benzodioxole-5-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(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32
• InChI: InChI=1S/C50H56N2O9S/c1-4-26-58-50-46(52(2)49(55)35-16-22-44-45(28-35)57-32-56-44)30-42(51-59-31-33-12-6-5-7-13-33)40-27-34(14-8-10-24-53)39(15-9-11-25-54)47(48(40)50)41-29-37(19-23-43(41)61-50)60-36-17-20-38(62-3)21-18-36/h4-7,12-13,16-23,27-29,34,39,46-48,53-54H,1,8-11,14-15,24-26,30-32H2,2-3H3/t34-,39+,46-,47+,48+,50+/m0/s1
• InChIKey: MGMPNSDEKOYOJV-WZWLRLBGSA-N
• XLogP: 9.54
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.07
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-carboxamide (CID 6630038) 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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-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(C)C(=O)c1ccc4c(c1)OCO4)[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-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is MGMPNSDEKOYOJV-WZWLRLBGSA-N. The full InChI is InChI=1S/C50H56N2O9S/c1-4-26-58-50-46(52(2)49(55)35-16-22-44-45(28-35)57-32-56-44)30-42(51-59-31-33-12-6-5-7-13-33)40-27-34(14-8-10-24-53)39(15-9-11-25-54)47(48(40)50)41-29-37(19-23-43(41)61-50)60-36-17-20-38(62-3)21-18-36/h4-7,12-13,16-23,27-29,34,39,46-48,53-54H,1,8-11,14-15,24-26,30-32H2,2-3H3/t34-,39+,46-,47+,48+,50+/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-methyl-1,3-benzodioxole-5-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-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 861.07 g/mol, XLogP of 9.54, 19 rotatable bonds, 2 hydrogen bond donors, and 11 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-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6630038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).