31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione

C33H41N5O5S — CID 46179039

IUPAC31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione
SMILESCN1CCN2C3CCC2CN(C3)C(=O)COc2ccccc2-c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS1(=O)=O
InChIInChI=1S/C33H41N5O5S/c1-35-16-17-38-24-13-14-25(38)20-37(19-24)30(39)21-43-29-11-7-6-10-27(29)32-31(22-8-4-3-5-9-22)26-15-12-23(18-28(26)36(32)2)33(40)34-44(35,41)42/h6-7,10-12,15,18,22,24-25H,3-5,8-9,13-14,16-17,19-21H2,1-2H3,(H,34,40)
InChIKeyUYQVAGSCGGZBMJ-UHFFFAOYSA-N
MW619.79 g/mol
LogP3.87
Rot. Bonds1

About 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione

31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione (PubChem CID 46179039) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione.

Molecular Properties

Compound Name31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione
PubChem CID46179039
Molecular FormulaC33H41N5O5S
Molecular Weight619.79 g/mol
Exact Mass619.28
IUPAC Name31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione
SMILESCN1CCN2C3CCC2CN(C3)C(=O)COc2ccccc2-c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS1(=O)=O
InChIInChI=1S/C33H41N5O5S/c1-35-16-17-38-24-13-14-25(38)20-37(19-24)30(39)21-43-29-11-7-6-10-27(29)32-31(22-8-4-3-5-9-22)26-15-12-23(18-28(26)36(32)2)33(40)34-44(35,41)42/h6-7,10-12,15,18,22,24-25H,3-5,8-9,13-14,16-17,19-21H2,1-2H3,(H,34,40)
InChIKeyUYQVAGSCGGZBMJ-UHFFFAOYSA-N
XLogP3.87
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione?
The IUPAC name of 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione (CID 46179039) is 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione.
What is the SMILES notation for 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione?
The canonical SMILES for 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione is CN1CCN2C3CCC2CN(C3)C(=O)COc2ccccc2-c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS1(=O)=O.
What is the InChIKey of 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione?
The InChIKey is UYQVAGSCGGZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-35-16-17-38-24-13-14-25(38)20-37(19-24)30(39)21-43-29-11-7-6-10-27(29)32-31(22-8-4-3-5-9-22)26-15-12-23(18-28(26)36(32)2)33(40)34-44(35,41)42/h6-7,10-12,15,18,22,24-25H,3-5,8-9,13-14,16-17,19-21H2,1-2H3,(H,34,40).
What are the key properties of 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione?
31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione has a molecular weight of 619.79 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione is sourced from PubChem (CID 46179039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).