2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid

C20H24O3 — CID 173390729

IUPAC2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@@]12CCCC1C1CC(=O)c3cc(CC(=O)O)ccc3C1CC2
InChIInChI=1S/C20H24O3/c1-20-7-2-3-17(20)15-11-18(21)16-9-12(10-19(22)23)4-5-13(16)14(15)6-8-20/h4-5,9,14-15,17H,2-3,6-8,10-11H2,1H3,(H,22,23)/t14?,15?,17?,20-/m0/s1
InChIKeyOEVUCMAQLNMZJV-ZXGDDTLZSA-N
MW312.41 g/mol
LogP4.20
Rot. Bonds2

About 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 173390729) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID173390729
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@@]12CCCC1C1CC(=O)c3cc(CC(=O)O)ccc3C1CC2
InChIInChI=1S/C20H24O3/c1-20-7-2-3-17(20)15-11-18(21)16-9-12(10-19(22)23)4-5-13(16)14(15)6-8-20/h4-5,9,14-15,17H,2-3,6-8,10-11H2,1H3,(H,22,23)/t14?,15?,17?,20-/m0/s1
InChIKeyOEVUCMAQLNMZJV-ZXGDDTLZSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 173390729) is 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid is C[C@@]12CCCC1C1CC(=O)c3cc(CC(=O)O)ccc3C1CC2.
What is the InChIKey of 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is OEVUCMAQLNMZJV-ZXGDDTLZSA-N. The full InChI is InChI=1S/C20H24O3/c1-20-7-2-3-17(20)15-11-18(21)16-9-12(10-19(22)23)4-5-13(16)14(15)6-8-20/h4-5,9,14-15,17H,2-3,6-8,10-11H2,1H3,(H,22,23)/t14?,15?,17?,20-/m0/s1.
What are the key properties of 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 312.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 173390729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).