4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid

C23H39NO2 — CID 156805328

IUPAC4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid
SMILESCC12CCCC34CCC(N)CC3CCC(C4)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H39NO2/c1-22-11-3-12-23-13-10-19(24)14-18(23)7-6-16(15-23)20(22)9-8-17(22)4-2-5-21(25)26/h16-20H,2-15,24H2,1H3,(H,25,26)
InChIKeyQNCSZEYEGAUELV-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.37
Rot. Bonds4

About 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid

4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid (PubChem CID 156805328) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid.

Molecular Properties

Compound Name4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid
PubChem CID156805328
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid
SMILESCC12CCCC34CCC(N)CC3CCC(C4)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H39NO2/c1-22-11-3-12-23-13-10-19(24)14-18(23)7-6-16(15-23)20(22)9-8-17(22)4-2-5-21(25)26/h16-20H,2-15,24H2,1H3,(H,25,26)
InChIKeyQNCSZEYEGAUELV-UHFFFAOYSA-N
XLogP5.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 126498174
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
ethane;methane;methyl 4-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 169122326
4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145266331
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145364623
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
4-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 144848710

Frequently Asked Questions

What is the IUPAC name of 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid?
The IUPAC name of 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid (CID 156805328) is 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid.
What is the SMILES notation for 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid?
The canonical SMILES for 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid is CC12CCCC34CCC(N)CC3CCC(C4)C1CCC2CCCC(=O)O.
What is the InChIKey of 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid?
The InChIKey is QNCSZEYEGAUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-22-11-3-12-23-13-10-19(24)14-18(23)7-6-16(15-23)20(22)9-8-17(22)4-2-5-21(25)26/h16-20H,2-15,24H2,1H3,(H,25,26).
What are the key properties of 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid?
4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid has a molecular weight of 361.57 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid is sourced from PubChem (CID 156805328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).