(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C28H37NO4 — CID 163017095

IUPAC(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1
InChIInChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m0/s1
InChIKeyFIFBPJURVPRVLF-KBSBDJLLSA-N
MW451.61 g/mol
LogP5.35
Rot. Bonds7

About (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 163017095) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID163017095
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1
InChIInChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m0/s1
InChIKeyFIFBPJURVPRVLF-KBSBDJLLSA-N
XLogP5.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 163017095) is (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is C[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1.
What is the InChIKey of (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is FIFBPJURVPRVLF-KBSBDJLLSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33)/t19-,24-,27+,28+/m0/s1.
What are the key properties of (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 163017095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).