(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate

C19H14O3 — CID 6452290

IUPAC(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate
SMILESCC(=O)OC1CC(=O)c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C19H14O3/c1-11(20)22-18-10-17(21)16-9-8-14-13-5-3-2-4-12(13)6-7-15(14)19(16)18/h2-9,18H,10H2,1H3
InChIKeyNTKMOLPUBHVHMJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.18
Rot. Bonds1

About (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate

(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate (PubChem CID 6452290) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate.

Molecular Properties

Compound Name(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate
PubChem CID6452290
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate
SMILESCC(=O)OC1CC(=O)c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C19H14O3/c1-11(20)22-18-10-17(21)16-9-8-14-13-5-3-2-4-12(13)6-7-15(14)19(16)18/h2-9,18H,10H2,1H3
InChIKeyNTKMOLPUBHVHMJ-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate?
The IUPAC name of (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate (CID 6452290) is (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate.
What is the SMILES notation for (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate?
The canonical SMILES for (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate is CC(=O)OC1CC(=O)c2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate?
The InChIKey is NTKMOLPUBHVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-11(20)22-18-10-17(21)16-9-8-14-13-5-3-2-4-12(13)6-7-15(14)19(16)18/h2-9,18H,10H2,1H3.
What are the key properties of (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate?
(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate has a molecular weight of 290.32 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate is sourced from PubChem (CID 6452290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).