(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C19H25ClO2 — CID 57222204

IUPAC(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCl)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h2,12,14-16,18H,3-10H2,1H3/t12-,14+,15+,16+,18-,19+/m1/s1
InChIKeyCCXVPPVEWOXEAJ-FPCVLZJASA-N
MW320.86 g/mol
LogP4.16
Rot. Bonds1

About (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57222204) has the molecular formula C19H25ClO2 and a molecular weight of 320.86 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57222204
Molecular FormulaC19H25ClO2
Molecular Weight320.86 g/mol
Exact Mass320.15
IUPAC Name(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCl)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h2,12,14-16,18H,3-10H2,1H3/t12-,14+,15+,16+,18-,19+/m1/s1
InChIKeyCCXVPPVEWOXEAJ-FPCVLZJASA-N
XLogP4.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57222204) is (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](CCl)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CCXVPPVEWOXEAJ-FPCVLZJASA-N. The full InChI is InChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h2,12,14-16,18H,3-10H2,1H3/t12-,14+,15+,16+,18-,19+/m1/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 320.86 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57222204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).