4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane

C35H54O2 — CID 145170809

IUPAC4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
SMILESC.CCCC1C2CCC3C(C)(CCC4C(C)(C)C(c5ccc(C(=O)O)cc5)=CCC43C)C2CCC1(C)C
InChIInChI=1S/C34H50O2.CH4/c1-8-9-26-24-14-15-29-33(6,27(24)16-19-31(26,2)3)21-18-28-32(4,5)25(17-20-34(28,29)7)22-10-12-23(13-11-22)30(35)36;/h10-13,17,24,26-29H,8-9,14-16,18-21H2,1-7H3,(H,35,36);1H4
InChIKeyXITRJTJQWJJYBL-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.14
Rot. Bonds4

About 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane

4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane (PubChem CID 145170809) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane.

Molecular Properties

Compound Name4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
PubChem CID145170809
Molecular FormulaC35H54O2
Molecular Weight506.82 g/mol
Exact Mass506.41
IUPAC Name4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
SMILESC.CCCC1C2CCC3C(C)(CCC4C(C)(C)C(c5ccc(C(=O)O)cc5)=CCC43C)C2CCC1(C)C
InChIInChI=1S/C34H50O2.CH4/c1-8-9-26-24-14-15-29-33(6,27(24)16-19-31(26,2)3)21-18-28-32(4,5)25(17-20-34(28,29)7)22-10-12-23(13-11-22)30(35)36;/h10-13,17,24,26-29H,8-9,14-16,18-21H2,1-7H3,(H,35,36);1H4
InChIKeyXITRJTJQWJJYBL-UHFFFAOYSA-N
XLogP10.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane with MolForge

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Related Compounds

4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-cyclopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90327456
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
CID 145257929
1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
CID 126599287
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54760692
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid
CID 123806925
4-[3a-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 126737580
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[4-(diethylamino)butanoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 158275146
4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylsulfonylethylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467742
4-[3a-[[2-[ethyl(propyl)amino]ethylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123511945

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane?
The IUPAC name of 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane (CID 145170809) is 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane.
What is the SMILES notation for 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane?
The canonical SMILES for 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane is C.CCCC1C2CCC3C(C)(CCC4C(C)(C)C(c5ccc(C(=O)O)cc5)=CCC43C)C2CCC1(C)C.
What is the InChIKey of 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane?
The InChIKey is XITRJTJQWJJYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2.CH4/c1-8-9-26-24-14-15-29-33(6,27(24)16-19-31(26,2)3)21-18-28-32(4,5)25(17-20-34(28,29)7)22-10-12-23(13-11-22)30(35)36;/h10-13,17,24,26-29H,8-9,14-16,18-21H2,1-7H3,(H,35,36);1H4.
What are the key properties of 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane?
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane has a molecular weight of 506.82 g/mol, XLogP of 10.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane is sourced from PubChem (CID 145170809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).