[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C23H32Br2O4 — CID 154395127

IUPAC[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]2(Br)C(C)=O)[C@@H]2CCC3C(Br)C(=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C23H32Br2O4/c1-12(26)23(25)10-7-15-14-5-6-16-20(24)17(28)8-9-21(16,3)19(14)18(29-13(2)27)11-22(15,23)4/h14-16,18-20H,5-11H2,1-4H3/t14-,15-,16?,18+,19+,20?,21-,22-,23-/m0/s1
InChIKeyLLUDYVMBVXVHTF-KFQRCZMDSA-N
MW532.31 g/mol
LogP5.24
Rot. Bonds2

About [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 154395127) has the molecular formula C23H32Br2O4 and a molecular weight of 532.31 g/mol. Its IUPAC name is [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID154395127
Molecular FormulaC23H32Br2O4
Molecular Weight532.31 g/mol
Exact Mass530.07
IUPAC Name[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]2(Br)C(C)=O)[C@@H]2CCC3C(Br)C(=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C23H32Br2O4/c1-12(26)23(25)10-7-15-14-5-6-16-20(24)17(28)8-9-21(16,3)19(14)18(29-13(2)27)11-22(15,23)4/h14-16,18-20H,5-11H2,1-4H3/t14-,15-,16?,18+,19+,20?,21-,22-,23-/m0/s1
InChIKeyLLUDYVMBVXVHTF-KFQRCZMDSA-N
XLogP5.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
CID 99600269
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
[2-[(4S,5R,8S,9S,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029756
[2-[(4S,5R,8S,9R,10R,13R,14R,17S)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029757
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70537145

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 154395127) is [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]2(Br)C(C)=O)[C@@H]2CCC3C(Br)C(=O)CC[C@]3(C)[C@H]21.
What is the InChIKey of [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is LLUDYVMBVXVHTF-KFQRCZMDSA-N. The full InChI is InChI=1S/C23H32Br2O4/c1-12(26)23(25)10-7-15-14-5-6-16-20(24)17(28)8-9-21(16,3)19(14)18(29-13(2)27)11-22(15,23)4/h14-16,18-20H,5-11H2,1-4H3/t14-,15-,16?,18+,19+,20?,21-,22-,23-/m0/s1.
What are the key properties of [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
[(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 532.31 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-4,17-dibromo-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 154395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).