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

C24H30O5 — CID 178072249

IUPAC6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30O5/c1-24-13-12-18-17-9-7-16(29-23(28)5-3-2-4-22(26)27)14-15(17)6-8-19(18)20(24)10-11-21(24)25/h7,9,14,18-20H,2-6,8,10-13H2,1H3,(H,26,27)/t18-,19-,20+,24+/m1/s1
InChIKeyBZOCQOBVWFZOAV-FDGPYGQJSA-N
MW398.50 g/mol
LogP4.66
Rot. Bonds6

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

6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid (PubChem CID 178072249) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
PubChem CID178072249
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30O5/c1-24-13-12-18-17-9-7-16(29-23(28)5-3-2-4-22(26)27)14-15(17)6-8-19(18)20(24)10-11-21(24)25/h7,9,14,18-20H,2-6,8,10-13H2,1H3,(H,26,27)/t18-,19-,20+,24+/m1/s1
InChIKeyBZOCQOBVWFZOAV-FDGPYGQJSA-N
XLogP4.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate
CID 164667806
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 3279509
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404

Frequently Asked Questions

What is the IUPAC name of 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid (CID 178072249) is 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid is C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCC(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid?
The InChIKey is BZOCQOBVWFZOAV-FDGPYGQJSA-N. The full InChI is InChI=1S/C24H30O5/c1-24-13-12-18-17-9-7-16(29-23(28)5-3-2-4-22(26)27)14-15(17)6-8-19(18)20(24)10-11-21(24)25/h7,9,14,18-20H,2-6,8,10-13H2,1H3,(H,26,27)/t18-,19-,20+,24+/m1/s1.
What are the key properties of 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid?
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid has a molecular weight of 398.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 178072249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).