(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one

C26H39NO4S — CID 59439283

IUPAC(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(Sc2ccccn2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C26H39NO4S/c1-17-10-12-26-13-11-19(30-6)22(26)25(17,4)20(31-16-29-5)15-24(3,23(28)18(26)2)32-21-9-7-8-14-27-21/h7-9,14,17-20,22H,10-13,15-16H2,1-6H3/t17-,18+,19?,20?,22?,24-,25+,26?/m1/s1
InChIKeyFZMZXGOIFCHRJQ-YFDSQHOCSA-N
MW461.67 g/mol
LogP5.38
Rot. Bonds6

About (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 59439283) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID59439283
Molecular FormulaC26H39NO4S
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Name(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(Sc2ccccn2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C26H39NO4S/c1-17-10-12-26-13-11-19(30-6)22(26)25(17,4)20(31-16-29-5)15-24(3,23(28)18(26)2)32-21-9-7-8-14-27-21/h7-9,14,17-20,22H,10-13,15-16H2,1-6H3/t17-,18+,19?,20?,22?,24-,25+,26?/m1/s1
InChIKeyFZMZXGOIFCHRJQ-YFDSQHOCSA-N
XLogP5.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 59439283) is (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one is COCOC1C[C@@](C)(Sc2ccccn2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is FZMZXGOIFCHRJQ-YFDSQHOCSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-17-10-12-26-13-11-19(30-6)22(26)25(17,4)20(31-16-29-5)15-24(3,23(28)18(26)2)32-21-9-7-8-14-27-21/h7-9,14,17-20,22H,10-13,15-16H2,1-6H3/t17-,18+,19?,20?,22?,24-,25+,26?/m1/s1.
What are the key properties of (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 461.67 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 59439283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).