[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

C21H25ClO4 — CID 70614380

IUPAC[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H25ClO4/c1-11(23)26-18-9-13(25-3)8-12-4-5-14-15(19(12)18)6-7-21(2)16(14)10-17(22)20(21)24/h8-9,14-17H,4-7,10H2,1-3H3/t14-,15+,16+,17-,21+/m1/s1
InChIKeyIBEBCEUUCXCKMP-FMWYQGOYSA-N
MW376.88 g/mol
LogP4.26
Rot. Bonds2

About [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 70614380) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID70614380
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H25ClO4/c1-11(23)26-18-9-13(25-3)8-12-4-5-14-15(19(12)18)6-7-21(2)16(14)10-17(22)20(21)24/h8-9,14-17H,4-7,10H2,1-3H3/t14-,15+,16+,17-,21+/m1/s1
InChIKeyIBEBCEUUCXCKMP-FMWYQGOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614585
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 54404328
[(1R,2S,4R,8S,9S,12S)-14-acetyloxy-6,6,9-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-16-yl] acetate
CID 22789102
[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hydrogen sulfate
CID 70614584
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142945037
(8R,9S,13S,14S)-1,3-diethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22803858
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (CID 70614380) is [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is COc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is IBEBCEUUCXCKMP-FMWYQGOYSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-11(23)26-18-9-13(25-3)8-12-4-5-14-15(19(12)18)6-7-21(2)16(14)10-17(22)20(21)24/h8-9,14-17H,4-7,10H2,1-3H3/t14-,15+,16+,17-,21+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 376.88 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 70614380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).