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

C28H33BrO4 — CID 70701941

IUPAC[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate
SMILESCC(=O)[C@@]1(OC(=O)c2ccc(Br)cc2)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H33BrO4/c1-17(30)28(33-25(32)18-4-7-20(29)8-5-18)15-12-24-22-9-6-19-16-21(31)10-13-26(19,2)23(22)11-14-27(24,28)3/h4-5,7-8,16,22-24H,6,9-15H2,1-3H3/t22?,23?,24?,26-,27-,28-/m0/s1
InChIKeyMCLPHRIHXTXHGM-SVKPFUFZSA-N
MW513.47 g/mol
LogP6.47
Rot. Bonds3

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

[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate (PubChem CID 70701941) has the molecular formula C28H33BrO4 and a molecular weight of 513.47 g/mol. Its IUPAC name is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate
PubChem CID70701941
Molecular FormulaC28H33BrO4
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate
SMILESCC(=O)[C@@]1(OC(=O)c2ccc(Br)cc2)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H33BrO4/c1-17(30)28(33-25(32)18-4-7-20(29)8-5-18)15-12-24-22-9-6-19-16-21(31)10-13-26(19,2)23(22)11-14-27(24,28)3/h4-5,7-8,16,22-24H,6,9-15H2,1-3H3/t22?,23?,24?,26-,27-,28-/m0/s1
InChIKeyMCLPHRIHXTXHGM-SVKPFUFZSA-N
XLogP6.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate?
The IUPAC name of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate (CID 70701941) is [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate.
What is the SMILES notation for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate?
The canonical SMILES for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate is CC(=O)[C@@]1(OC(=O)c2ccc(Br)cc2)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate?
The InChIKey is MCLPHRIHXTXHGM-SVKPFUFZSA-N. The full InChI is InChI=1S/C28H33BrO4/c1-17(30)28(33-25(32)18-4-7-20(29)8-5-18)15-12-24-22-9-6-19-16-21(31)10-13-26(19,2)23(22)11-14-27(24,28)3/h4-5,7-8,16,22-24H,6,9-15H2,1-3H3/t22?,23?,24?,26-,27-,28-/m0/s1.
What are the key properties of [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate?
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate has a molecular weight of 513.47 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-bromobenzoate is sourced from PubChem (CID 70701941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).