3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid

C23H32O4 — CID 68776699

IUPAC3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]3(O)CCC(=O)O)[C@@H]21
InChIInChI=1S/C23H32O4/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22,27)8-6-19(25)26/h10,12,15-18,20-21,27H,3-9,11H2,1-2H3,(H,25,26)/t12-,15+,16-,17+,18-,20-,21+,22+,23+/m1/s1
InChIKeyZCKOSMXIVOBRLJ-UUDDABKOSA-N
MW372.51 g/mol
LogP3.83
Rot. Bonds3

About 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid

3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid (PubChem CID 68776699) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
PubChem CID68776699
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]3(O)CCC(=O)O)[C@@H]21
InChIInChI=1S/C23H32O4/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22,27)8-6-19(25)26/h10,12,15-18,20-21,27H,3-9,11H2,1-2H3,(H,25,26)/t12-,15+,16-,17+,18-,20-,21+,22+,23+/m1/s1
InChIKeyZCKOSMXIVOBRLJ-UUDDABKOSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid (CID 68776699) is 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid is C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]3(O)CCC(=O)O)[C@@H]21.
What is the InChIKey of 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid?
The InChIKey is ZCKOSMXIVOBRLJ-UUDDABKOSA-N. The full InChI is InChI=1S/C23H32O4/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22,27)8-6-19(25)26/h10,12,15-18,20-21,27H,3-9,11H2,1-2H3,(H,25,26)/t12-,15+,16-,17+,18-,20-,21+,22+,23+/m1/s1.
What are the key properties of 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid?
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid is sourced from PubChem (CID 68776699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).