4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid

C26H36O5 — CID 71234584

IUPAC4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
SMILESCC(=O)OCC1(C)CCCC2(C)c3cc(C(=O)CCC(=O)O)c(C(C)C)cc3CCC12
InChIInChI=1S/C26H36O5/c1-16(2)19-13-18-7-9-23-25(4,15-31-17(3)27)11-6-12-26(23,5)21(18)14-20(19)22(28)8-10-24(29)30/h13-14,16,23H,6-12,15H2,1-5H3,(H,29,30)
InChIKeyNEYAWUUCEUYKNT-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.43
Rot. Bonds7

About 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid

4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid (PubChem CID 71234584) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
PubChem CID71234584
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
SMILESCC(=O)OCC1(C)CCCC2(C)c3cc(C(=O)CCC(=O)O)c(C(C)C)cc3CCC12
InChIInChI=1S/C26H36O5/c1-16(2)19-13-18-7-9-23-25(4,15-31-17(3)27)11-6-12-26(23,5)21(18)14-20(19)22(28)8-10-24(29)30/h13-14,16,23H,6-12,15H2,1-5H3,(H,29,30)
InChIKeyNEYAWUUCEUYKNT-UHFFFAOYSA-N
XLogP5.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-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-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid (CID 71234584) is 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid is CC(=O)OCC1(C)CCCC2(C)c3cc(C(=O)CCC(=O)O)c(C(C)C)cc3CCC12.
What is the InChIKey of 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid?
The InChIKey is NEYAWUUCEUYKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-16(2)19-13-18-7-9-23-25(4,15-31-17(3)27)11-6-12-26(23,5)21(18)14-20(19)22(28)8-10-24(29)30/h13-14,16,23H,6-12,15H2,1-5H3,(H,29,30).
What are the key properties of 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid?
4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid has a molecular weight of 428.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71234584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).