2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

C24H26N2O3 — CID 72946539

IUPAC2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C24H26N2O3/c1-24-9-8-19-18-5-3-17(29-13-23(27)28)10-15(18)2-4-20(19)22(24)7-6-21(24)16-11-25-14-26-12-16/h3,5-6,10-12,14,19-20,22H,2,4,7-9,13H2,1H3,(H,27,28)/t19-,20-,22+,24-/m1/s1
InChIKeyHWRLJRBLZOVMGK-ZBJYJBBSSA-N
MW390.48 g/mol
LogP4.49
Rot. Bonds4

About 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (PubChem CID 72946539) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
PubChem CID72946539
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C24H26N2O3/c1-24-9-8-19-18-5-3-17(29-13-23(27)28)10-15(18)2-4-20(19)22(24)7-6-21(24)16-11-25-14-26-12-16/h3,5-6,10-12,14,19-20,22H,2,4,7-9,13H2,1H3,(H,27,28)/t19-,20-,22+,24-/m1/s1
InChIKeyHWRLJRBLZOVMGK-ZBJYJBBSSA-N
XLogP4.49
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (CID 72946539) is 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is C[C@]12CC[C@@H]3c4ccc(OCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1.
What is the InChIKey of 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The InChIKey is HWRLJRBLZOVMGK-ZBJYJBBSSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-24-9-8-19-18-5-3-17(29-13-23(27)28)10-15(18)2-4-20(19)22(24)7-6-21(24)16-11-25-14-26-12-16/h3,5-6,10-12,14,19-20,22H,2,4,7-9,13H2,1H3,(H,27,28)/t19-,20-,22+,24-/m1/s1.
What are the key properties of 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid has a molecular weight of 390.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is sourced from PubChem (CID 72946539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).