[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

C52H66N4O12 — CID 6633222

About [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6633222) has the molecular formula C52H66N4O12 and a molecular weight of 939.12 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 6633222
• Molecular Formula: C52H66N4O12
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.47
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C52H66N4O12/c1-7-26-65-52-46(56(22-27-64-28-25-59)49(60)35-16-14-34(33-53)15-17-35)32-43(55-68-51(2,3)4)40-29-36(12-8-10-23-57)39(13-9-11-24-58)47(48(40)52)41-30-38(19-21-44(41)67-52)66-50(61)54-42-20-18-37(62-5)31-45(42)63-6/h7,14-21,29-31,36,39,46-48,57-59H,1,8-13,22-28,32H2,2-6H3,(H,54,61)/t36-,39+,46-,47+,48+,52+/m0/s1
• InChIKey: RJASPGFKGSQYPM-BCWBGSTRSA-N
• XLogP: 7.77
• TPSA: 210.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6633222) is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 RJASPGFKGSQYPM-BCWBGSTRSA-N. The full InChI is InChI=1S/C52H66N4O12/c1-7-26-65-52-46(56(22-27-64-28-25-59)49(60)35-16-14-34(33-53)15-17-35)32-43(55-68-51(2,3)4)40-29-36(12-8-10-23-57)39(13-9-11-24-58)47(48(40)52)41-30-38(19-21-44(41)67-52)66-50(61)54-42-20-18-37(62-5)31-45(42)63-6/h7,14-21,29-31,36,39,46-48,57-59H,1,8-13,22-28,32H2,2-6H3,(H,54,61)/t36-,39+,46-,47+,48+,52+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 939.12 g/mol, XLogP of 7.77, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).