[4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate

C50H74N2O15S — CID 57211699

About [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate

[4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate (PubChem CID 57211699) has the molecular formula C50H74N2O15S and a molecular weight of 975.21 g/mol. Its IUPAC name is [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate
• PubChem CID: 57211699
• Molecular Formula: C50H74N2O15S
• Molecular Weight: 975.21 g/mol
• Exact Mass: 974.48
• IUPAC Name: [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate
• SMILES: CCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OS(=O)(=O)c4ccccc4[N+](=O)[O-])C(OC)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C50H74N2O15S/c1-10-15-36-25-30(2)24-31(3)26-42(63-8)46-43(64-9)28-34(6)50(57,66-46)47(54)48(55)51-23-14-13-17-38(51)49(56)65-45(32(4)19-21-39(36)53)33(5)27-35-20-22-40(41(29-35)62-7)67-68(60,61)44-18-12-11-16-37(44)52(58)59/h11-12,16,18,25,27,31-32,34-36,38,40-43,45-46,57H,10,13-15,17,19-24,26,28-29H2,1-9H3
• InChIKey: IWAOVPFAHFPVKW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 224.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.21
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate (CID 57211699) is [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate is CCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OS(=O)(=O)c4ccccc4[N+](=O)[O-])C(OC)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The InChIKey is IWAOVPFAHFPVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N2O15S/c1-10-15-36-25-30(2)24-31(3)26-42(63-8)46-43(64-9)28-34(6)50(57,66-46)47(54)48(55)51-23-14-13-17-38(51)49(56)65-45(32(4)19-21-39(36)53)33(5)27-35-20-22-40(41(29-35)62-7)67-68(60,61)44-18-12-11-16-37(44)52(58)59/h11-12,16,18,25,27,31-32,34-36,38,40-43,45-46,57H,10,13-15,17,19-24,26,28-29H2,1-9H3.

What are the key properties of [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

[4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate has a molecular weight of 975.21 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 57211699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).