[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

C21H28O3 — CID 69347444

IUPAC[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(=CC1=O)C=C[C@@H]1[C@@H]2[C@@H](C)C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H28O3/c1-12-11-21(3)8-4-5-17(21)15-7-6-14-9-18(23)19(24-13(2)22)10-16(14)20(12)15/h6-7,9,12,15-17,19-20H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20-,21-/m0/s1
InChIKeyMOUJAKBMJNAFCX-LJVQKQDNSA-N
MW328.45 g/mol
LogP4.08
Rot. Bonds1

About [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 69347444) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID69347444
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(=CC1=O)C=C[C@@H]1[C@@H]2[C@@H](C)C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H28O3/c1-12-11-21(3)8-4-5-17(21)15-7-6-14-9-18(23)19(24-13(2)22)10-16(14)20(12)15/h6-7,9,12,15-17,19-20H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20-,21-/m0/s1
InChIKeyMOUJAKBMJNAFCX-LJVQKQDNSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 69347444) is [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)OC1C[C@H]2C(=CC1=O)C=C[C@@H]1[C@@H]2[C@@H](C)C[C@]2(C)CCC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is MOUJAKBMJNAFCX-LJVQKQDNSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-11-21(3)8-4-5-17(21)15-7-6-14-9-18(23)19(24-13(2)22)10-16(14)20(12)15/h6-7,9,12,15-17,19-20H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20-,21-/m0/s1.
What are the key properties of [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 328.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,11S,13S,14S)-11,13-dimethyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 69347444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).