methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate

C19H16O4 — CID 70178818

IUPACmethyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate
SMILESCOC(=O)C1C(=O)CC2=C1c1ccc3ccccc3c1C[C@H]2O
InChIInChI=1S/C19H16O4/c1-23-19(22)18-16(21)9-14-15(20)8-13-11-5-3-2-4-10(11)6-7-12(13)17(14)18/h2-7,15,18,20H,8-9H2,1H3/t15-,18?/m1/s1
InChIKeyFNGMRZLCINLZGI-NNJIEVJOSA-N
MW308.33 g/mol
LogP2.27
Rot. Bonds1

About methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate

methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate (PubChem CID 70178818) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate.

Molecular Properties

Compound Namemethyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate
PubChem CID70178818
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namemethyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate
SMILESCOC(=O)C1C(=O)CC2=C1c1ccc3ccccc3c1C[C@H]2O
InChIInChI=1S/C19H16O4/c1-23-19(22)18-16(21)9-14-15(20)8-13-11-5-3-2-4-10(11)6-7-12(13)17(14)18/h2-7,15,18,20H,8-9H2,1H3/t15-,18?/m1/s1
InChIKeyFNGMRZLCINLZGI-NNJIEVJOSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate?
The IUPAC name of methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate (CID 70178818) is methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate.
What is the SMILES notation for methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate?
The canonical SMILES for methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate is COC(=O)C1C(=O)CC2=C1c1ccc3ccccc3c1C[C@H]2O.
What is the InChIKey of methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate?
The InChIKey is FNGMRZLCINLZGI-NNJIEVJOSA-N. The full InChI is InChI=1S/C19H16O4/c1-23-19(22)18-16(21)9-14-15(20)8-13-11-5-3-2-4-10(11)6-7-12(13)17(14)18/h2-7,15,18,20H,8-9H2,1H3/t15-,18?/m1/s1.
What are the key properties of methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate?
methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R)-12-hydroxy-16-oxo-11,12,15,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylate is sourced from PubChem (CID 70178818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).