3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid

C23H36O2 — CID 145498763

IUPAC3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid
SMILESCC1CCCC23CC24CCC2(C)C(CCC(=O)O)CCC2C4CCC13
InChIInChI=1S/C23H36O2/c1-15-4-3-11-22-14-23(22)13-12-21(2)16(6-10-20(24)25)5-7-18(21)19(23)9-8-17(15)22/h15-19H,3-14H2,1-2H3,(H,24,25)
InChIKeyHCWUNXDHGSDFEE-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.90
Rot. Bonds3

About 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid

3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid (PubChem CID 145498763) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid.

Molecular Properties

Compound Name3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid
PubChem CID145498763
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid
SMILESCC1CCCC23CC24CCC2(C)C(CCC(=O)O)CCC2C4CCC13
InChIInChI=1S/C23H36O2/c1-15-4-3-11-22-14-23(22)13-12-21(2)16(6-10-20(24)25)5-7-18(21)19(23)9-8-17(15)22/h15-19H,3-14H2,1-2H3,(H,24,25)
InChIKeyHCWUNXDHGSDFEE-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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-(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
4-[(6R,7R,9S)-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 142492674
2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
CID 145498721
4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145049546
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
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-(6-ethyl-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 155133409
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
3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
CID 67676487
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
CID 142805256
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

Frequently Asked Questions

What is the IUPAC name of 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid?
The IUPAC name of 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid (CID 145498763) is 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid.
What is the SMILES notation for 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid?
The canonical SMILES for 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid is CC1CCCC23CC24CCC2(C)C(CCC(=O)O)CCC2C4CCC13.
What is the InChIKey of 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid?
The InChIKey is HCWUNXDHGSDFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-15-4-3-11-22-14-23(22)13-12-21(2)16(6-10-20(24)25)5-7-18(21)19(23)9-8-17(15)22/h15-19H,3-14H2,1-2H3,(H,24,25).
What are the key properties of 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid?
3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid has a molecular weight of 344.54 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propanoic acid is sourced from PubChem (CID 145498763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).