(18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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

C50H73NO12 — CID 67015115

About (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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

(18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 67015115) has the molecular formula C50H73NO12 and a molecular weight of 880.13 g/mol. Its IUPAC name is (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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: (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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: 67015115
• Molecular Formula: C50H73NO12
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.51
• IUPAC Name: (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)c4ccccc4)C(O)C3)C(C)CCC1=O)C(C)CC2OC
• InChI: InChI=1S/C50H73NO12/c1-9-36-24-30(2)23-31(3)25-43(59-7)46-44(60-8)27-34(6)50(58,63-46)47(55)48(56)51-22-14-13-17-38(51)49(57)62-45(32(4)18-20-39(36)52)33(5)26-35-19-21-42(40(53)28-35)61-29-41(54)37-15-11-10-12-16-37/h10-12,15-16,24,26,31-32,34-36,38,40,42-46,53,58H,9,13-14,17-23,25,27-29H2,1-8H3/b30-24+,33-26?
• InChIKey: GUGPFDFQAIBGDK-MSYUXUBASA-N
• XLogP: 6.76
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
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 (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 67015115) is (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(=O)c4ccccc4)C(O)C3)C(C)CCC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 GUGPFDFQAIBGDK-MSYUXUBASA-N. The full InChI is InChI=1S/C50H73NO12/c1-9-36-24-30(2)23-31(3)25-43(59-7)46-44(60-8)27-34(6)50(58,63-46)47(55)48(56)51-22-14-13-17-38(51)49(57)62-45(32(4)18-20-39(36)52)33(5)26-35-19-21-42(40(53)28-35)61-29-41(54)37-15-11-10-12-16-37/h10-12,15-16,24,26,31-32,34-36,38,40,42-46,53,58H,9,13-14,17-23,25,27-29H2,1-8H3/b30-24+,33-26?.

What are the key properties of (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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?

(18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 880.13 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-17-ethyl-1-hydroxy-12-[1-(3-hydroxy-4-phenacyloxycyclohexyl)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 67015115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).