17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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

C49H73NO12 — CID 57254708

About 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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 57254708) has the molecular formula C49H73NO12 and a molecular weight of 868.12 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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: 57254708
• Molecular Formula: C49H73NO12
• Molecular Weight: 868.12 g/mol
• Exact Mass: 867.51
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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(Oc4ccc(C)cc4)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C49H73NO12/c1-10-35-22-29(3)21-30(4)23-42(58-8)45-43(59-9)25-32(6)49(57,62-45)46(54)47(55)50-20-12-11-13-37(50)48(56)61-44(33(7)39(52)27-40(35)53)31(5)24-34-16-19-38(51)41(26-34)60-36-17-14-28(2)15-18-36/h14-15,17-18,22,24,30,32-35,37-39,41-45,51-52,57H,10-13,16,19-21,23,25-27H2,1-9H3
• InChIKey: ZPOSBYUHEDXPEH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.12
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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 57254708) is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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(Oc4ccc(C)cc4)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-(4-methylphenoxy)cyclohexyl]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 ZPOSBYUHEDXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73NO12/c1-10-35-22-29(3)21-30(4)23-42(58-8)45-43(59-9)25-32(6)49(57,62-45)46(54)47(55)50-20-12-11-13-37(50)48(56)61-44(33(7)39(52)27-40(35)53)31(5)24-34-16-19-38(51)41(26-34)60-36-17-14-28(2)15-18-36/h14-15,17-18,22,24,30,32-35,37-39,41-45,51-52,57H,10-13,16,19-21,23,25-27H2,1-9H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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-(4-methylphenoxy)cyclohexyl]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 868.12 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-(4-methylphenoxy)cyclohexyl]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 57254708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).