[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol

C46H74N2O4Si — CID 177408174

IUPAC[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol
SMILESCC[Si](CC)(CC)O[C@@H]1/C=C\C=C/C/C=C\CCCN2C[C@H]3C[C@]4(CO)CCCCCCCCCCN5CC[C@H]3[C@@]2([C@@H]1OCc1ccc(OC)cc1)[C@@H]54
InChIInChI=1S/C46H74N2O4Si/c1-5-53(6-2,7-3)52-42-24-20-16-12-8-10-15-19-23-32-48-35-39-34-45(37-49)30-21-17-13-9-11-14-18-22-31-47-33-29-41(39)46(48,44(45)47)43(42)51-36-38-25-27-40(50-4)28-26-38/h10,12,15-16,20,24-28,39,41-44,49H,5-9,11,13-14,17-19,21-23,29-37H2,1-4H3/b15-10-,16-12-,24-20-/t39-,41-,42-,43-,44+,45+,46-/m1/s1
InChIKeyARMQVFNWCCFDSL-ADRWIXCLSA-N
MW747.19 g/mol
LogP10.09
Rot. Bonds10

About [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol

[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol (PubChem CID 177408174) has the molecular formula C46H74N2O4Si and a molecular weight of 747.19 g/mol. Its IUPAC name is [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol
PubChem CID177408174
Molecular FormulaC46H74N2O4Si
Molecular Weight747.19 g/mol
Exact Mass746.54
IUPAC Name[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol
SMILESCC[Si](CC)(CC)O[C@@H]1/C=C\C=C/C/C=C\CCCN2C[C@H]3C[C@]4(CO)CCCCCCCCCCN5CC[C@H]3[C@@]2([C@@H]1OCc1ccc(OC)cc1)[C@@H]54
InChIInChI=1S/C46H74N2O4Si/c1-5-53(6-2,7-3)52-42-24-20-16-12-8-10-15-19-23-32-48-35-39-34-45(37-49)30-21-17-13-9-11-14-18-22-31-47-33-29-41(39)46(48,44(45)47)43(42)51-36-38-25-27-40(50-4)28-26-38/h10,12,15-16,20,24-28,39,41-44,49H,5-9,11,13-14,17-19,21-23,29-37H2,1-4H3/b15-10-,16-12-,24-20-/t39-,41-,42-,43-,44+,45+,46-/m1/s1
InChIKeyARMQVFNWCCFDSL-ADRWIXCLSA-N
XLogP10.09
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.19
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol?
The IUPAC name of [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol (CID 177408174) is [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol.
What is the SMILES notation for [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol?
The canonical SMILES for [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol is CC[Si](CC)(CC)O[C@@H]1/C=C\C=C/C/C=C\CCCN2C[C@H]3C[C@]4(CO)CCCCCCCCCCN5CC[C@H]3[C@@]2([C@@H]1OCc1ccc(OC)cc1)[C@@H]54.
What is the InChIKey of [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol?
The InChIKey is ARMQVFNWCCFDSL-ADRWIXCLSA-N. The full InChI is InChI=1S/C46H74N2O4Si/c1-5-53(6-2,7-3)52-42-24-20-16-12-8-10-15-19-23-32-48-35-39-34-45(37-49)30-21-17-13-9-11-14-18-22-31-47-33-29-41(39)46(48,44(45)47)43(42)51-36-38-25-27-40(50-4)28-26-38/h10,12,15-16,20,24-28,39,41-44,49H,5-9,11,13-14,17-19,21-23,29-37H2,1-4H3/b15-10-,16-12-,24-20-/t39-,41-,42-,43-,44+,45+,46-/m1/s1.
What are the key properties of [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol?
[(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol has a molecular weight of 747.19 g/mol, XLogP of 10.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4Z,6Z,9Z,16S,18R,32R,33S)-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxy-14,29-diazapentacyclo[16.14.1.01,14.016,32.029,33]tritriaconta-4,6,9-trien-18-yl]methanol is sourced from PubChem (CID 177408174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).