17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C48H70N2O15S — CID 57060669

About 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57060669) has the molecular formula C48H70N2O15S and a molecular weight of 947.15 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 57060669
• Molecular Formula: C48H70N2O15S
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.45
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(S(=O)(=O)c4ccccc4[N+](=O)[O-])C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C48H70N2O15S/c1-9-33-21-27(2)20-28(3)22-39(62-7)44-40(63-8)24-30(5)48(57,65-44)45(54)46(55)49-19-13-12-15-35(49)47(56)64-43(31(6)37(52)26-38(33)53)29(4)23-32-17-18-36(51)42(25-32)66(60,61)41-16-11-10-14-34(41)50(58)59/h10-11,14,16,21,23,28,30-33,35-37,39-40,42-44,51-52,57H,9,12-13,15,17-20,22,24-26H2,1-8H3
• InChIKey: RJTUSHKOGRLGSF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 246.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57060669) is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(S(=O)(=O)c4ccccc4[N+](=O)[O-])C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is RJTUSHKOGRLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N2O15S/c1-9-33-21-27(2)20-28(3)22-39(62-7)44-40(63-8)24-30(5)48(57,65-44)45(54)46(55)49-19-13-12-15-35(49)47(56)64-43(31(6)37(52)26-38(33)53)29(4)23-32-17-18-36(51)42(25-32)66(60,61)41-16-11-10-14-34(41)50(58)59/h10-11,14,16,21,23,28,30-33,35-37,39-40,42-44,51-52,57H,9,12-13,15,17-20,22,24-26H2,1-8H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 947.15 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(2-nitrophenyl)sulfonylcyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57060669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).