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

C22H26O5 — CID 630032

IUPAC(3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(OC(C)=O)CC12
InChIInChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3
InChIKeyQZQSENRWYLQIPC-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.58
Rot. Bonds2

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

(3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate (PubChem CID 630032) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate
PubChem CID630032
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(OC(C)=O)CC12
InChIInChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3
InChIKeyQZQSENRWYLQIPC-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate?
The IUPAC name of (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate (CID 630032) is (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate.
What is the SMILES notation for (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate?
The canonical SMILES for (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(OC(C)=O)CC12.
What is the InChIKey of (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate?
The InChIKey is QZQSENRWYLQIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3.
What are the key properties of (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate?
(3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate has a molecular weight of 370.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl) acetate is sourced from PubChem (CID 630032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).