4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C22H26O5 — CID 11870499

IUPAC4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1
InChIKeyVSHNBNRUBKFQCR-QLDGJZPUSA-N
MW370.45 g/mol
LogP3.88
Rot. Bonds4

About 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 11870499) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID11870499
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1
InChIKeyVSHNBNRUBKFQCR-QLDGJZPUSA-N
XLogP3.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 11870499) is 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@]12CC[C@@H]3c4ccc(OC(=O)CCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is VSHNBNRUBKFQCR-QLDGJZPUSA-N. The full InChI is InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1.
What are the key properties of 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 11870499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).