(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide

C22H28BrNO3 — CID 71529418

IUPAC(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCBr)cc4CC[C@H]3[C@@H]1[C@@H](C(N)=O)CC2=O
InChIInChI=1S/C22H28BrNO3/c1-22-8-7-16-15-6-4-14(27-10-2-9-23)11-13(15)3-5-17(16)20(22)18(21(24)26)12-19(22)25/h4,6,11,16-18,20H,2-3,5,7-10,12H2,1H3,(H2,24,26)/t16-,17-,18+,20-,22-/m1/s1
InChIKeyUTQNRMGXBHEQMB-FHZCGSGISA-N
MW434.37 g/mol
LogP3.99
Rot. Bonds5

About (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide

(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide (PubChem CID 71529418) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
PubChem CID71529418
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCBr)cc4CC[C@H]3[C@@H]1[C@@H](C(N)=O)CC2=O
InChIInChI=1S/C22H28BrNO3/c1-22-8-7-16-15-6-4-14(27-10-2-9-23)11-13(15)3-5-17(16)20(22)18(21(24)26)12-19(22)25/h4,6,11,16-18,20H,2-3,5,7-10,12H2,1H3,(H2,24,26)/t16-,17-,18+,20-,22-/m1/s1
InChIKeyUTQNRMGXBHEQMB-FHZCGSGISA-N
XLogP3.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide with MolForge

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Related Compounds

(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71276381
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
CID 143047610
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate
CID 143047621
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
4-[[(8S,9R,13R,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]butanenitrile
CID 11890520

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The IUPAC name of (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide (CID 71529418) is (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide.
What is the SMILES notation for (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The canonical SMILES for (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide is C[C@]12CC[C@@H]3c4ccc(OCCCBr)cc4CC[C@H]3[C@@H]1[C@@H](C(N)=O)CC2=O.
What is the InChIKey of (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The InChIKey is UTQNRMGXBHEQMB-FHZCGSGISA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-22-8-7-16-15-6-4-14(27-10-2-9-23)11-13(15)3-5-17(16)20(22)18(21(24)26)12-19(22)25/h4,6,11,16-18,20H,2-3,5,7-10,12H2,1H3,(H2,24,26)/t16-,17-,18+,20-,22-/m1/s1.
What are the key properties of (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide is sourced from PubChem (CID 71529418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).