4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

C23H26O3 — CID 22809888

IUPAC4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@@H]1C[C@H]2c3ccc4ccccc4c3CC[C@]2(C)[C@H]1C(=O)CCC(=O)O
InChIInChI=1S/C23H26O3/c1-14-13-19-18-8-7-15-5-3-4-6-16(15)17(18)11-12-23(19,2)22(14)20(24)9-10-21(25)26/h3-8,14,19,22H,9-13H2,1-2H3,(H,25,26)/t14-,19+,22-,23+/m1/s1
InChIKeyJYHJOWPETBOGKU-XASMTTCRSA-N
MW350.46 g/mol
LogP4.97
Rot. Bonds4

About 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (PubChem CID 22809888) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
PubChem CID22809888
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@@H]1C[C@H]2c3ccc4ccccc4c3CC[C@]2(C)[C@H]1C(=O)CCC(=O)O
InChIInChI=1S/C23H26O3/c1-14-13-19-18-8-7-15-5-3-4-6-16(15)17(18)11-12-23(19,2)22(14)20(24)9-10-21(25)26/h3-8,14,19,22H,9-13H2,1-2H3,(H,25,26)/t14-,19+,22-,23+/m1/s1
InChIKeyJYHJOWPETBOGKU-XASMTTCRSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (CID 22809888) is 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is C[C@@H]1C[C@H]2c3ccc4ccccc4c3CC[C@]2(C)[C@H]1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The InChIKey is JYHJOWPETBOGKU-XASMTTCRSA-N. The full InChI is InChI=1S/C23H26O3/c1-14-13-19-18-8-7-15-5-3-4-6-16(15)17(18)11-12-23(19,2)22(14)20(24)9-10-21(25)26/h3-8,14,19,22H,9-13H2,1-2H3,(H,25,26)/t14-,19+,22-,23+/m1/s1.
What are the key properties of 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid has a molecular weight of 350.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is sourced from PubChem (CID 22809888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).