2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C33H49N3O7S — CID 142660647

IUPAC2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCCn3cnc4cccnc43)C(=O)OC12C
InChIInChI=1S/C33H49N3O7S/c1-9-24-33(7)25(28(31(40)43-33)44-15-11-14-36-18-35-23-12-10-13-34-29(23)36)21(4)26(37)19(2)16-32(6,41-8)17-20(3)27(38)22(5)30(39)42-24/h10,12-13,18-22,24-25,27-28,38H,9,11,14-17H2,1-8H3
InChIKeyOTLIJWCQXZFAEZ-UHFFFAOYSA-N
MW631.84 g/mol
LogP4.85
Rot. Bonds7

About 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 142660647) has the molecular formula C33H49N3O7S and a molecular weight of 631.84 g/mol. Its IUPAC name is 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID142660647
Molecular FormulaC33H49N3O7S
Molecular Weight631.84 g/mol
Exact Mass631.33
IUPAC Name2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCCn3cnc4cccnc43)C(=O)OC12C
InChIInChI=1S/C33H49N3O7S/c1-9-24-33(7)25(28(31(40)43-33)44-15-11-14-36-18-35-23-12-10-13-34-29(23)36)21(4)26(37)19(2)16-32(6,41-8)17-20(3)27(38)22(5)30(39)42-24/h10,12-13,18-22,24-25,27-28,38H,9,11,14-17H2,1-8H3
InChIKeyOTLIJWCQXZFAEZ-UHFFFAOYSA-N
XLogP4.85
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 142660647) is 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCCn3cnc4cccnc43)C(=O)OC12C.
What is the InChIKey of 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is OTLIJWCQXZFAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O7S/c1-9-24-33(7)25(28(31(40)43-33)44-15-11-14-36-18-35-23-12-10-13-34-29(23)36)21(4)26(37)19(2)16-32(6,41-8)17-20(3)27(38)22(5)30(39)42-24/h10,12-13,18-22,24-25,27-28,38H,9,11,14-17H2,1-8H3.
What are the key properties of 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 631.84 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-hydroxy-15-(3-imidazo[4,5-b]pyridin-3-ylpropylsulfanyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 142660647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).