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

C23H35BrO3 — CID 125032256

IUPAC[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)[C@@]1(Br)C(C)=O
InChIInChI=1S/C23H35BrO3/c1-14(25)23(24)20(27-15(2)26)13-19-17-9-8-16-7-5-6-11-21(16,3)18(17)10-12-22(19,23)4/h16-20H,5-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,22-,23-/m1/s1
InChIKeyWDDPCUNSIABLCD-BEEPAOLHSA-N
MW439.43 g/mol
LogP5.68
Rot. Bonds2

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

[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 125032256) has the molecular formula C23H35BrO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID125032256
Molecular FormulaC23H35BrO3
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC Name[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)[C@@]1(Br)C(C)=O
InChIInChI=1S/C23H35BrO3/c1-14(25)23(24)20(27-15(2)26)13-19-17-9-8-16-7-5-6-11-21(16,3)18(17)10-12-22(19,23)4/h16-20H,5-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,22-,23-/m1/s1
InChIKeyWDDPCUNSIABLCD-BEEPAOLHSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(5R,8R,9S,10S,12S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 99571764
[(5R,8S,9R,10S,12R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 125028535
[(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 7052935
[(5R,8S,9S,10S,13S,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125028329
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[(5R,8S,9R,10S,13S,14R,16R,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911003
[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911001
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 125032256) is [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)[C@@]1(Br)C(C)=O.
What is the InChIKey of [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is WDDPCUNSIABLCD-BEEPAOLHSA-N. The full InChI is InChI=1S/C23H35BrO3/c1-14(25)23(24)20(27-15(2)26)13-19-17-9-8-16-7-5-6-11-21(16,3)18(17)10-12-22(19,23)4/h16-20H,5-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 439.43 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 125032256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).