(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one

C27H33BrO3 — CID 71243266

IUPAC(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CCC2=O
InChIInChI=1S/C27H33BrO3/c1-25-15-20(17-3-5-18(28)6-4-17)24-19(21(25)7-8-23(25)29)9-13-27(30)16-26(11-2-14-31-26)12-10-22(24)27/h3-6,19-21,30H,2,7-16H2,1H3/t19?,20-,21?,25+,26?,27-/m1/s1
InChIKeySTMLDYIBJMACOC-JUGBSXFRSA-N
MW485.46 g/mol
LogP6.09
Rot. Bonds1

About (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one

(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one (PubChem CID 71243266) has the molecular formula C27H33BrO3 and a molecular weight of 485.46 g/mol. Its IUPAC name is (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one.

Molecular Properties

Compound Name(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one
PubChem CID71243266
Molecular FormulaC27H33BrO3
Molecular Weight485.46 g/mol
Exact Mass484.16
IUPAC Name(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CCC2=O
InChIInChI=1S/C27H33BrO3/c1-25-15-20(17-3-5-18(28)6-4-17)24-19(21(25)7-8-23(25)29)9-13-27(30)16-26(11-2-14-31-26)12-10-22(24)27/h3-6,19-21,30H,2,7-16H2,1H3/t19?,20-,21?,25+,26?,27-/m1/s1
InChIKeySTMLDYIBJMACOC-JUGBSXFRSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one?
The IUPAC name of (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one (CID 71243266) is (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one.
What is the SMILES notation for (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one?
The canonical SMILES for (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one is C[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CCC2=O.
What is the InChIKey of (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one?
The InChIKey is STMLDYIBJMACOC-JUGBSXFRSA-N. The full InChI is InChI=1S/C27H33BrO3/c1-25-15-20(17-3-5-18(28)6-4-17)24-19(21(25)7-8-23(25)29)9-13-27(30)16-26(11-2-14-31-26)12-10-22(24)27/h3-6,19-21,30H,2,7-16H2,1H3/t19?,20-,21?,25+,26?,27-/m1/s1.
What are the key properties of (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one?
(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one has a molecular weight of 485.46 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one is sourced from PubChem (CID 71243266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).