4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid

C23H37NO3 — CID 145266375

IUPAC4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid
SMILESCC12NC(=O)CC3C(CC[C@@H]4CCCCC34C)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H37NO3/c1-22-13-4-3-6-15(22)9-11-17-18-12-10-16(7-5-8-21(26)27)23(18,2)24-20(25)14-19(17)22/h15-19H,3-14H2,1-2H3,(H,24,25)(H,26,27)/t15-,16?,17?,18?,19?,22?,23?/m0/s1
InChIKeyZILFQACJXGXGKE-SIHWAMPKSA-N
MW375.55 g/mol
LogP4.77
Rot. Bonds4

About 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid

4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid (PubChem CID 145266375) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid
PubChem CID145266375
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid
SMILESCC12NC(=O)CC3C(CC[C@@H]4CCCCC34C)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H37NO3/c1-22-13-4-3-6-15(22)9-11-17-18-12-10-16(7-5-8-21(26)27)23(18,2)24-20(25)14-19(17)22/h15-19H,3-14H2,1-2H3,(H,24,25)(H,26,27)/t15-,16?,17?,18?,19?,22?,23?/m0/s1
InChIKeyZILFQACJXGXGKE-SIHWAMPKSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid with MolForge

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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-(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
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-(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
2-[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)butanoylamino]acetic acid;methane
CID 172568184
2-[4-(12-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)butanoyl-methylamino]acetic acid
CID 123768885
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
4-[(5S,8S,10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-nonadecylbutanamide
CID 146539574
acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
CID 142305150
1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
CID 130339222

Frequently Asked Questions

What is the IUPAC name of 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid?
The IUPAC name of 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid (CID 145266375) is 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid.
What is the SMILES notation for 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid?
The canonical SMILES for 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid is CC12NC(=O)CC3C(CC[C@@H]4CCCCC34C)C1CCC2CCCC(=O)O.
What is the InChIKey of 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid?
The InChIKey is ZILFQACJXGXGKE-SIHWAMPKSA-N. The full InChI is InChI=1S/C23H37NO3/c1-22-13-4-3-6-15(22)9-11-17-18-12-10-16(7-5-8-21(26)27)23(18,2)24-20(25)14-19(17)22/h15-19H,3-14H2,1-2H3,(H,24,25)(H,26,27)/t15-,16?,17?,18?,19?,22?,23?/m0/s1.
What are the key properties of 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid?
4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid has a molecular weight of 375.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid is sourced from PubChem (CID 145266375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).