(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene

C22H33Br — CID 154093396

IUPAC(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H33Br/c1-5-16-14(2)12-18-20-17(9-11-22(16,18)4)21(3)10-7-6-8-15(21)13-19(20)23/h7-8,10,14,16-20H,5-6,9,11-13H2,1-4H3/t14-,16+,17+,18+,19-,20-,21+,22-/m1/s1
InChIKeyHYVAIVARMONOEP-YPQOCWOCSA-N
MW377.41 g/mol
LogP6.76
Rot. Bonds1

About (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene

(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene (PubChem CID 154093396) has the molecular formula C22H33Br and a molecular weight of 377.41 g/mol. Its IUPAC name is (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
PubChem CID154093396
Molecular FormulaC22H33Br
Molecular Weight377.41 g/mol
Exact Mass376.18
IUPAC Name(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H33Br/c1-5-16-14(2)12-18-20-17(9-11-22(16,18)4)21(3)10-7-6-8-15(21)13-19(20)23/h7-8,10,14,16-20H,5-6,9,11-13H2,1-4H3/t14-,16+,17+,18+,19-,20-,21+,22-/m1/s1
InChIKeyHYVAIVARMONOEP-YPQOCWOCSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The IUPAC name of (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene (CID 154093396) is (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The canonical SMILES for (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene is CC[C@H]1[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CCC=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The InChIKey is HYVAIVARMONOEP-YPQOCWOCSA-N. The full InChI is InChI=1S/C22H33Br/c1-5-16-14(2)12-18-20-17(9-11-22(16,18)4)21(3)10-7-6-8-15(21)13-19(20)23/h7-8,10,14,16-20H,5-6,9,11-13H2,1-4H3/t14-,16+,17+,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene has a molecular weight of 377.41 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154093396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).