4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid

C24H36O4 — CID 46230363

IUPAC4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26)/t19-,20-,23-,24+/m0/s1
InChIKeyRIFYLCBUWKHEER-NVXDSCFRSA-N
MW388.55 g/mol
LogP5.53
Rot. Bonds6

About 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid

4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 46230363) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID46230363
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26)/t19-,20-,23-,24+/m0/s1
InChIKeyRIFYLCBUWKHEER-NVXDSCFRSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid (CID 46230363) is 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid is CC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is RIFYLCBUWKHEER-NVXDSCFRSA-N. The full InChI is InChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26)/t19-,20-,23-,24+/m0/s1.
What are the key properties of 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 46230363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).