7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid

C37H55NO4S — CID 123484855

IUPAC7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(C)C(C4(C)CC=C(c5cccc(S(=O)(=O)NC)c5)C(C)(C)C4CC)CCC3C12
InChIInChI=1S/C37H55NO4S/c1-10-31-34(5,6)29(25-12-11-13-26(22-25)43(41,42)38-9)17-18-36(31,8)28-14-15-30-32-27(23(2)3)16-19-37(32,33(39)40)21-20-35(30,7)24(28)4/h11-13,17,22,24,27-28,30-32,38H,2,10,14-16,18-21H2,1,3-9H3,(H,39,40)
InChIKeySEFJUGCWTZIYLR-UHFFFAOYSA-N
MW609.92 g/mol
LogP8.58
Rot. Bonds7

About 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid

7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid (PubChem CID 123484855) has the molecular formula C37H55NO4S and a molecular weight of 609.92 g/mol. Its IUPAC name is 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid.

Molecular Properties

Compound Name7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid
PubChem CID123484855
Molecular FormulaC37H55NO4S
Molecular Weight609.92 g/mol
Exact Mass609.39
IUPAC Name7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(C)C(C4(C)CC=C(c5cccc(S(=O)(=O)NC)c5)C(C)(C)C4CC)CCC3C12
InChIInChI=1S/C37H55NO4S/c1-10-31-34(5,6)29(25-12-11-13-26(22-25)43(41,42)38-9)17-18-36(31,8)28-14-15-30-32-27(23(2)3)16-19-37(32,33(39)40)21-20-35(30,7)24(28)4/h11-13,17,22,24,27-28,30-32,38H,2,10,14-16,18-21H2,1,3-9H3,(H,39,40)
InChIKeySEFJUGCWTZIYLR-UHFFFAOYSA-N
XLogP8.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.92
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid?
The IUPAC name of 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid (CID 123484855) is 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid.
What is the SMILES notation for 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid?
The canonical SMILES for 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(C)C(C)C(C4(C)CC=C(c5cccc(S(=O)(=O)NC)c5)C(C)(C)C4CC)CCC3C12.
What is the InChIKey of 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid?
The InChIKey is SEFJUGCWTZIYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO4S/c1-10-31-34(5,6)29(25-12-11-13-26(22-25)43(41,42)38-9)17-18-36(31,8)28-14-15-30-32-27(23(2)3)16-19-37(32,33(39)40)21-20-35(30,7)24(28)4/h11-13,17,22,24,27-28,30-32,38H,2,10,14-16,18-21H2,1,3-9H3,(H,39,40).
What are the key properties of 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid?
7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid has a molecular weight of 609.92 g/mol, XLogP of 8.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-ethyl-1,5,5-trimethyl-4-[3-(methylsulfamoyl)phenyl]cyclohex-3-en-1-yl]-5a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3a-carboxylic acid is sourced from PubChem (CID 123484855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).