(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate

C33H38O4 — CID 138580954

IUPAC(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate
SMILESCCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H38O4/c1-2-33-19-18-28-27-15-11-25(34)20-24(27)10-14-29(28)30(33)16-17-31(33)37-32(35)21-36-26-12-8-23(9-13-26)22-6-4-3-5-7-22/h3-9,12-13,20,27-31H,2,10-11,14-19,21H2,1H3
InChIKeyDBVZZIIXSFYJOQ-UHFFFAOYSA-N
MW498.66 g/mol
LogP7.18
Rot. Bonds6

About (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate

(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate (PubChem CID 138580954) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate
PubChem CID138580954
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate
SMILESCCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H38O4/c1-2-33-19-18-28-27-15-11-25(34)20-24(27)10-14-29(28)30(33)16-17-31(33)37-32(35)21-36-26-12-8-23(9-13-26)22-6-4-3-5-7-22/h3-9,12-13,20,27-31H,2,10-11,14-19,21H2,1H3
InChIKeyDBVZZIIXSFYJOQ-UHFFFAOYSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate?
The IUPAC name of (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate (CID 138580954) is (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate?
The canonical SMILES for (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate is CCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate?
The InChIKey is DBVZZIIXSFYJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4/c1-2-33-19-18-28-27-15-11-25(34)20-24(27)10-14-29(28)30(33)16-17-31(33)37-32(35)21-36-26-12-8-23(9-13-26)22-6-4-3-5-7-22/h3-9,12-13,20,27-31H,2,10-11,14-19,21H2,1H3.
What are the key properties of (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate?
(13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate has a molecular weight of 498.66 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 138580954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).