5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C30H40N2O3S — CID 70995377

IUPAC5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC[C@](O)(C(=O)CSc1nc2cc(C)c(C)cc2[nH]1)C(C)CCC1C(C)CCC2=CC(=O)C=CC21C
InChIInChI=1S/C30H40N2O3S/c1-7-30(35,27(34)17-36-28-31-25-14-19(3)20(4)15-26(25)32-28)21(5)9-11-24-18(2)8-10-22-16-23(33)12-13-29(22,24)6/h12-16,18,21,24,35H,7-11,17H2,1-6H3,(H,31,32)/t18?,21?,24?,29?,30-/m1/s1
InChIKeyYOOSSZHYEZHTHR-UFHJVXBLSA-N
MW508.73 g/mol
LogP6.52
Rot. Bonds9

About 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 70995377) has the molecular formula C30H40N2O3S and a molecular weight of 508.73 g/mol. Its IUPAC name is 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID70995377
Molecular FormulaC30H40N2O3S
Molecular Weight508.73 g/mol
Exact Mass508.28
IUPAC Name5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC[C@](O)(C(=O)CSc1nc2cc(C)c(C)cc2[nH]1)C(C)CCC1C(C)CCC2=CC(=O)C=CC21C
InChIInChI=1S/C30H40N2O3S/c1-7-30(35,27(34)17-36-28-31-25-14-19(3)20(4)15-26(25)32-28)21(5)9-11-24-18(2)8-10-22-16-23(33)12-13-29(22,24)6/h12-16,18,21,24,35H,7-11,17H2,1-6H3,(H,31,32)/t18?,21?,24?,29?,30-/m1/s1
InChIKeyYOOSSZHYEZHTHR-UFHJVXBLSA-N
XLogP6.52
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 70995377) is 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is CC[C@](O)(C(=O)CSc1nc2cc(C)c(C)cc2[nH]1)C(C)CCC1C(C)CCC2=CC(=O)C=CC21C.
What is the InChIKey of 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is YOOSSZHYEZHTHR-UFHJVXBLSA-N. The full InChI is InChI=1S/C30H40N2O3S/c1-7-30(35,27(34)17-36-28-31-25-14-19(3)20(4)15-26(25)32-28)21(5)9-11-24-18(2)8-10-22-16-23(33)12-13-29(22,24)6/h12-16,18,21,24,35H,7-11,17H2,1-6H3,(H,31,32)/t18?,21?,24?,29?,30-/m1/s1.
What are the key properties of 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 508.73 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-6-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-4-ethyl-4-hydroxy-3-methyl-5-oxohexyl]-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 70995377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).