17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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

C53H79NO13 — CID 57189934

About 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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 57189934) has the molecular formula C53H79NO13 and a molecular weight of 938.21 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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: 57189934
• Molecular Formula: C53H79NO13
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.56
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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)(CCC(=O)c4cccc(C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C53H79NO13/c1-11-38-25-32(3)23-33(4)26-44(63-8)48-45(64-9)28-35(6)53(62,67-48)49(58)50(59)54-22-13-12-17-40(54)51(60)66-47(36(7)42(56)30-43(38)57)34(5)27-37-18-20-52(61,46(29-37)65-10)21-19-41(55)39-16-14-15-31(2)24-39/h14-16,24-25,27,33,35-38,40,42,44-48,56,61-62H,11-13,17-23,26,28-30H2,1-10H3
• InChIKey: PXAXZILJUFWCMI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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 57189934) is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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)(CCC(=O)c4cccc(C)c4)C(OC)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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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 PXAXZILJUFWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79NO13/c1-11-38-25-32(3)23-33(4)26-44(63-8)48-45(64-9)28-35(6)53(62,67-48)49(58)50(59)54-22-13-12-17-40(54)51(60)66-47(36(7)42(56)30-43(38)57)34(5)27-37-18-20-52(61,46(29-37)65-10)21-19-41(55)39-16-14-15-31(2)24-39/h14-16,24-25,27,33,35-38,40,42,44-48,56,61-62H,11-13,17-23,26,28-30H2,1-10H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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 938.21 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-3-methoxy-4-[3-(3-methylphenyl)-3-oxopropyl]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 57189934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).