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

C54H91NO12Si — CID 86746333

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

17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 86746333) has the molecular formula C54H91NO12Si and a molecular weight of 974.40 g/mol. Its IUPAC name is 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-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-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 86746333
• Molecular Formula: C54H91NO12Si
• Molecular Weight: 974.40 g/mol
• Exact Mass: 973.63
• IUPAC Name: 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C)C(OC)CC3C)CCC1O
• InChI: InChI=1S/C54H91NO12Si/c1-16-24-64-46-30-40(21-22-43(46)56)28-37(11)49-39(13)45(67-68(32(3)4,33(5)6)34(7)8)31-44(57)41(17-2)26-35(9)25-36(10)27-47(62-14)50-48(63-15)29-38(12)54(61,66-50)51(58)52(59)55-23-19-18-20-42(55)53(60)65-49/h16,26,28,32-34,36,38-43,45-50,56,61H,1,17-25,27,29-31H2,2-15H3
• InChIKey: GCWGTBDKLNWXGS-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.40
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-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-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 86746333) is 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-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-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-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-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(CC)C(=O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C)C(OC)CC3C)CCC1O.

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

The InChIKey is GCWGTBDKLNWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91NO12Si/c1-16-24-64-46-30-40(21-22-43(46)56)28-37(11)49-39(13)45(67-68(32(3)4,33(5)6)34(7)8)31-44(57)41(17-2)26-35(9)25-36(10)27-47(62-14)50-48(63-15)29-38(12)54(61,66-50)51(58)52(59)55-23-19-18-20-42(55)53(60)65-49/h16,26,28,32-34,36,38-43,45-50,56,61H,1,17-25,27,29-31H2,2-15H3.

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

17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 974.40 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-prop-2-enoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 86746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).