[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate

C23H29ClO4 — CID 57029074

IUPAC[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC(OC(=O)CCl)[C@]12C
InChIInChI=1S/C23H29ClO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-20(23(17,18)3)28-21(27)12-24/h8-10,16-20H,4-7,11-12H2,1-3H3/t16-,17+,18-,19-,20?,22-,23+/m0/s1
InChIKeyLJJHADHDGMZNSW-YSJSPIKWSA-N
MW404.93 g/mol
LogP4.26
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate

[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate (PubChem CID 57029074) has the molecular formula C23H29ClO4 and a molecular weight of 404.93 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate
PubChem CID57029074
Molecular FormulaC23H29ClO4
Molecular Weight404.93 g/mol
Exact Mass404.18
IUPAC Name[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC(OC(=O)CCl)[C@]12C
InChIInChI=1S/C23H29ClO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-20(23(17,18)3)28-21(27)12-24/h8-10,16-20H,4-7,11-12H2,1-3H3/t16-,17+,18-,19-,20?,22-,23+/m0/s1
InChIKeyLJJHADHDGMZNSW-YSJSPIKWSA-N
XLogP4.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
[(8R,9S,10R,13S,14S,17R)-13-ethyl-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 154103372
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] propanoate
CID 163670579
(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-(2-methylprop-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22791781
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
CID 18594003
(4S)-3-hydroxy-4-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 24938794
trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
CID 88639182
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate (CID 57029074) is [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC(OC(=O)CCl)[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate?
The InChIKey is LJJHADHDGMZNSW-YSJSPIKWSA-N. The full InChI is InChI=1S/C23H29ClO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-20(23(17,18)3)28-21(27)12-24/h8-10,16-20H,4-7,11-12H2,1-3H3/t16-,17+,18-,19-,20?,22-,23+/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate?
[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate has a molecular weight of 404.93 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate is sourced from PubChem (CID 57029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).