(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate

C21H30O3 — CID 14860774

IUPAC(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
SMILESCC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3
InChIKeyQLZOSNWYWZNEJT-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.45
Rot. Bonds2

About (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate

(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate (PubChem CID 14860774) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate.

Molecular Properties

Compound Name(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
PubChem CID14860774
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
SMILESCC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3
InChIKeyQLZOSNWYWZNEJT-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate?
The IUPAC name of (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate (CID 14860774) is (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate.
What is the SMILES notation for (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate?
The canonical SMILES for (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate is CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12.
What is the InChIKey of (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate?
The InChIKey is QLZOSNWYWZNEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-14(22)24-13-21-11-4-3-5-15(21)6-7-16-17-8-9-19(23)20(17,2)12-10-18(16)21/h5,16-18H,3-4,6-13H2,1-2H3.
What are the key properties of (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate?
(13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate has a molecular weight of 330.47 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate is sourced from PubChem (CID 14860774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).