4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid

C24H40O4 — CID 90168023

IUPAC4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C1CCC2C(CCC3[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C24H40O4/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/h16-20H,5-15H2,1-4H3,(H,25,26)/t17?,18?,19?,20?,23-,24+/m1/s1
InChIKeyQBLIZLOGWXANCN-XPDGMTJRSA-N
MW392.58 g/mol
LogP5.69
Rot. Bonds6

About 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid

4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 90168023) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID90168023
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C1CCC2C(CCC3[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C24H40O4/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/h16-20H,5-15H2,1-4H3,(H,25,26)/t17?,18?,19?,20?,23-,24+/m1/s1
InChIKeyQBLIZLOGWXANCN-XPDGMTJRSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid (CID 90168023) is 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid is CC(C)C1CCC2C(CCC3[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C)C1.
What is the InChIKey of 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is QBLIZLOGWXANCN-XPDGMTJRSA-N. The full InChI is InChI=1S/C24H40O4/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/h16-20H,5-15H2,1-4H3,(H,25,26)/t17?,18?,19?,20?,23-,24+/m1/s1.
What are the key properties of 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 392.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 90168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).