12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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

C54H85NO13Si — CID 57193466

About 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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

12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 57193466) has the molecular formula C54H85NO13Si and a molecular weight of 984.35 g/mol. Its IUPAC name is 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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: 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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: 57193466
• Molecular Formula: C54H85NO13Si
• Molecular Weight: 984.35 g/mol
• Exact Mass: 983.58
• IUPAC Name: 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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(Oc4ccc(O[Si](C)(C)C(C)(C)C)cc4)C(O)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C54H85NO13Si/c1-14-38-26-32(2)25-33(3)27-46(63-10)49-47(64-11)29-35(5)54(62,67-49)50(59)51(60)55-24-16-15-17-41(55)52(61)66-48(36(6)42(56)31-43(38)57)34(4)28-37-18-23-45(44(58)30-37)65-39-19-21-40(22-20-39)68-69(12,13)53(7,8)9/h19-22,26,28,33,35-38,41-42,44-49,56,58,62H,14-18,23-25,27,29-31H2,1-13H3
• InChIKey: KRDRNXUIUBOHNN-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.35
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 57193466) is 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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(Oc4ccc(O[Si](C)(C)C(C)(C)C)cc4)C(O)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 KRDRNXUIUBOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H85NO13Si/c1-14-38-26-32(2)25-33(3)27-46(63-10)49-47(64-11)29-35(5)54(62,67-49)50(59)51(60)55-24-16-15-17-41(55)52(61)66-48(36(6)42(56)31-43(38)57)34(4)28-37-18-23-45(44(58)30-37)65-39-19-21-40(22-20-39)68-69(12,13)53(7,8)9/h19-22,26,28,33,35-38,41-42,44-49,56,58,62H,14-18,23-25,27,29-31H2,1-13H3.

What are the key properties of 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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?

12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 984.35 g/mol, XLogP of 8.29, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 57193466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).