15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one

C47H38O4Se2Si — CID 133053908

IUPAC15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one
SMILESCOc1ccc(-c2c([Se]c3ccccc3)c([Se]c3ccccc3)c3c4c(c([Si](C)(C)C)c5c(c24)-c2ccccc2C5=O)-c2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C47H38O4Se2Si/c1-49-28-23-21-27(22-24-28)37-41-38-31-19-13-14-20-32(31)44(48)43(38)47(54(4,5)6)40-34-26-36(51-3)35(50-2)25-33(34)39(42(40)41)46(53-30-17-11-8-12-18-30)45(37)52-29-15-9-7-10-16-29/h7-26H,1-6H3
InChIKeyIJXCWIJNSXXMBD-UHFFFAOYSA-N
MW852.82 g/mol
LogP7.25
Rot. Bonds9

About 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one

15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one (PubChem CID 133053908) has the molecular formula C47H38O4Se2Si and a molecular weight of 852.82 g/mol. Its IUPAC name is 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one.

Molecular Properties

Compound Name15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one
PubChem CID133053908
Molecular FormulaC47H38O4Se2Si
Molecular Weight852.82 g/mol
Exact Mass854.09
IUPAC Name15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one
SMILESCOc1ccc(-c2c([Se]c3ccccc3)c([Se]c3ccccc3)c3c4c(c([Si](C)(C)C)c5c(c24)-c2ccccc2C5=O)-c2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C47H38O4Se2Si/c1-49-28-23-21-27(22-24-28)37-41-38-31-19-13-14-20-32(31)44(48)43(38)47(54(4,5)6)40-34-26-36(51-3)35(50-2)25-33(34)39(42(40)41)46(53-30-17-11-8-12-18-30)45(37)52-29-15-9-7-10-16-29/h7-26H,1-6H3
InChIKeyIJXCWIJNSXXMBD-UHFFFAOYSA-N
XLogP7.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.82
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one?
The IUPAC name of 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one (CID 133053908) is 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one.
What is the SMILES notation for 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one?
The canonical SMILES for 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one is COc1ccc(-c2c([Se]c3ccccc3)c([Se]c3ccccc3)c3c4c(c([Si](C)(C)C)c5c(c24)-c2ccccc2C5=O)-c2cc(OC)c(OC)cc2-3)cc1.
What is the InChIKey of 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one?
The InChIKey is IJXCWIJNSXXMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38O4Se2Si/c1-49-28-23-21-27(22-24-28)37-41-38-31-19-13-14-20-32(31)44(48)43(38)47(54(4,5)6)40-34-26-36(51-3)35(50-2)25-33(34)39(42(40)41)46(53-30-17-11-8-12-18-30)45(37)52-29-15-9-7-10-16-29/h7-26H,1-6H3.
What are the key properties of 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one?
15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one has a molecular weight of 852.82 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethoxy-22-(4-methoxyphenyl)-20,21-bis(phenylselanyl)-11-trimethylsilylhexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-one is sourced from PubChem (CID 133053908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).