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

C20H24O4 — CID 3245620

IUPAC(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate
SMILESCC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12
InChIInChI=1S/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3
InChIKeyBLVNRNYSOFGQBE-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.36
Rot. Bonds1

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

(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate (PubChem CID 3245620) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate
PubChem CID3245620
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate
SMILESCC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12
InChIInChI=1S/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3
InChIKeyBLVNRNYSOFGQBE-UHFFFAOYSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate?
The IUPAC name of (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate (CID 3245620) is (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate.
What is the SMILES notation for (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate?
The canonical SMILES for (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate is CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12.
What is the InChIKey of (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate?
The InChIKey is BLVNRNYSOFGQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3.
What are the key properties of (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate?
(3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate has a molecular weight of 328.41 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl) acetate is sourced from PubChem (CID 3245620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).