2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C31H44N4O7S — CID 142660632

IUPAC2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc4cncnc43)C(=O)OC12C
InChIInChI=1S/C31H44N4O7S/c1-9-22-31(7)23(26(29(39)42-31)43-11-10-35-16-34-21-14-32-15-33-27(21)35)19(4)24(36)17(2)12-30(6,40-8)13-18(3)25(37)20(5)28(38)41-22/h14-20,22-23,26H,9-13H2,1-8H3
InChIKeySGXUTHUIKGYFAW-UHFFFAOYSA-N
MW616.78 g/mol
LogP4.06
Rot. Bonds6

About 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 142660632) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID142660632
Molecular FormulaC31H44N4O7S
Molecular Weight616.78 g/mol
Exact Mass616.29
IUPAC Name2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc4cncnc43)C(=O)OC12C
InChIInChI=1S/C31H44N4O7S/c1-9-22-31(7)23(26(29(39)42-31)43-11-10-35-16-34-21-14-32-15-33-27(21)35)19(4)24(36)17(2)12-30(6,40-8)13-18(3)25(37)20(5)28(38)41-22/h14-20,22-23,26H,9-13H2,1-8H3
InChIKeySGXUTHUIKGYFAW-UHFFFAOYSA-N
XLogP4.06
TPSA139.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 142660632) is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc4cncnc43)C(=O)OC12C.
What is the InChIKey of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is SGXUTHUIKGYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-9-22-31(7)23(26(29(39)42-31)43-11-10-35-16-34-21-14-32-15-33-27(21)35)19(4)24(36)17(2)12-30(6,40-8)13-18(3)25(37)20(5)28(38)41-22/h14-20,22-23,26H,9-13H2,1-8H3.
What are the key properties of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 616.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 142660632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).