[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C52H61N5O14S — CID 6630645

About [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6630645) has the molecular formula C52H61N5O14S and a molecular weight of 1012.15 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 6630645
• Molecular Formula: C52H61N5O14S
• Molecular Weight: 1012.15 g/mol
• Exact Mass: 1011.39
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C52H61N5O14S/c1-6-27-68-52-48(56(3)72(64,65)40-21-15-36(16-22-40)53-33(2)60)31-45(55-69-32-34-13-17-37(18-14-34)57(62)63)42-28-35(11-7-9-25-58)41(12-8-10-26-59)49(50(42)52)43-29-39(20-24-46(43)71-52)70-51(61)54-44-23-19-38(66-4)30-47(44)67-5/h6,13-24,28-30,35,41,48-50,58-59H,1,7-12,25-27,31-32H2,2-5H3,(H,53,60)(H,54,61)/t35-,41+,48-,49+,50+,52+/m0/s1
• InChIKey: CEYQWOUEDUOEMQ-RFDPOEFQSA-N
• XLogP: 8.34
• TPSA: 246.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.15
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 6630645) is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is CEYQWOUEDUOEMQ-RFDPOEFQSA-N. The full InChI is InChI=1S/C52H61N5O14S/c1-6-27-68-52-48(56(3)72(64,65)40-21-15-36(16-22-40)53-33(2)60)31-45(55-69-32-34-13-17-37(18-14-34)57(62)63)42-28-35(11-7-9-25-58)41(12-8-10-26-59)49(50(42)52)43-29-39(20-24-46(43)71-52)70-51(61)54-44-23-19-38(66-4)30-47(44)67-5/h6,13-24,28-30,35,41,48-50,58-59H,1,7-12,25-27,31-32H2,2-5H3,(H,53,60)(H,54,61)/t35-,41+,48-,49+,50+,52+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 1012.15 g/mol, XLogP of 8.34, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6630645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).