14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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

C51H87NO12Si — CID 57210039

About 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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

14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 57210039) has the molecular formula C51H87NO12Si and a molecular weight of 934.34 g/mol. Its IUPAC name is 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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: 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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: 57210039
• Molecular Formula: C51H87NO12Si
• Molecular Weight: 934.34 g/mol
• Exact Mass: 933.60
• IUPAC Name: 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C51H87NO12Si/c1-16-37-24-31(4)23-32(5)25-43(59-12)46-44(60-13)27-34(7)51(58,63-46)47(55)48(56)52-22-18-17-19-38(52)49(57)62-45(33(6)26-36-20-21-39(53)42(28-36)61-30(2)3)35(8)41(29-40(37)54)64-65(14,15)50(9,10)11/h24,26,30,32,34-39,41-46,53,58H,16-23,25,27-29H2,1-15H3
• InChIKey: GMRKQNWPQWZZEF-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.34
LogP ≤ 5	8.28
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 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 57210039) is 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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(OC(C)C)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC.

What is the InChIKey of 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 GMRKQNWPQWZZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H87NO12Si/c1-16-37-24-31(4)23-32(5)25-43(59-12)46-44(60-13)27-34(7)51(58,63-46)47(55)48(56)52-22-18-17-19-38(52)49(57)62-45(33(6)26-36-20-21-39(53)42(28-36)61-30(2)3)35(8)41(29-40(37)54)64-65(14,15)50(9,10)11/h24,26,30,32,34-39,41-46,53,58H,16-23,25,27-29H2,1-15H3.

What are the key properties of 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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?

14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 934.34 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-12-[1-(4-hydroxy-3-propan-2-yloxycyclohexyl)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 57210039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).